QUESTIONS ABOUT CH2CL2 CATION
1997 March 22
E. Lewars, Chem Dept, Trent University., Peterborough
--------
Hello,
These questions concern CH2Cl2.+ (the CH2Cl2 radical cation, CH2Cl2 missing
one electron; charge =1, multiplicity =2). The level I've used is UHF/6-31G*,
for opt + freq. There are 6 paragraphs, then questions.
JOB 1:
For C2v input (JOB1 below), the result was E=-957.567059 hartree and there
was one imag freq, -241 cm-1. The imag freq corresponds to motion making
the C-H bonds nonequivalent (--> Cs sym, plane through the H, C, H atoms.
Done with SPARTAN
JOB 2:
For Cs input, plane through the H,C,H, C-H's slightly different (JOB2 below),
the result was E=-957.589530 h, and there was one imag freq, -1290 cm-1
(-1290, cf. -241 for JOB 1). This seems to correspond to expulsion of a Cl
(atom? ion?) and flattening of the remaining CH2Cl unit.
Done with SPARTAN
The optimized structures from JOB1 and JOB2 are different--for example JOB1
has C-Cl 1.7005, and JOB2 1.7719.
Finally, JOB3 has C1 input; this input is the result of a GAUSSIAN 92 opt,
and JOB3 is a SPARTAN single-point calc on the G92-optimized geom.
The optimized geom is very close to Cs (it "wants" to be Cs; one C-Cl
is 1.7018 and the other 1.7019; one C-H is 1.0940 and the other 1.1216, so the
symmetry plane (the sym is *close* to Cs) passes through the two C-H bonds.
The E is -957.567104, very slightly less than JOB1, and the geoms are
essentially the same . The freqs (not given below) are all real (no imag freq).
The fact that the sym is, *strictly speaking*, C1, rules out this being an
excited state, I think.
>From all this I conclude that at the UHF/6-31G* level the minimum on the
CH2Cl2.+ potential energy surface has Cs sym (JOB 3, C1 very close to C1),
E= -957.567104, C-H 1.094 and 1.122, and both C-Cl's 1.702.
At the MP2(FC)/6-31++G** level, CH2Cl2.+ appears to be C2v, -957.988866, no
imag freqs; but this is *strictly speaking*, C1, very close to C2v. C2v INPUT
CAUSES CONVERGENCE PROBLEMS.
--------------------
QUESTIONS:
1) Why did a Cs input (JOB 2) give a TS (lying below the min of JOB 3) while a
C1
input (JOB 3) gave a minimum close to Cs?
2) Is there some technical reason why a UHF job might need a (slightly) C1
input to optimize to a minimum?
3) Does anyone have any references to theoretical or exp work on the CH2Cl2
radical cation?
------------------
Thanks very much for any help.
E. Lewars
=========================
JOB 1
CH2Cl2 radical cation, C2v sym (for some reason, the output below says the
sym is C1, but it is C2v; in the "properties package" part of the
output, after
the freqs, it correctly identifies the sym as C2v). (Only one opt cycle was
needed because the geom had been opt in an earlier run.)
-------------------------------
SPARTAN AB INITIO PROGRAM: SGI/4.x Release 2.1
CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY"
Run type: Geometry optimization
Numerical Frequency
Model: UHF/6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Use of molecular symmetry disabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -1.4640472 0.0000000 -0.1982093
C 2 0.0000000 0.0000000 0.6667378
H 3 0.0000000 0.8560442 1.3693451
Cl 4 1.4640472 0.0000000 -0.1982093
H 5 0.0000000 -0.8560442 1.3693451
Point Group = C1 Order = 1 Nsymop = 1
This system has 9 degrees of freedom
INITIAL HESSIAN OPTION
Hessian will be taken from archive file
UHF direct SCF procedure requested
RMS Density converged to 0.86E-08 in 2 cycles <S**2> = 0.7623
Cycle no: 1 Energy = -957.567059103 rmsG = 0.0000 rmsD = 0.0000
CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY"
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -1.4640472 0.0000000 -0.1982093
C 2 0.0000000 0.0000000 0.6667378
H 3 0.0000000 0.8560442 1.3693451
Cl 4 1.4640472 0.0000000 -0.1982093
H 5 0.0000000 -0.8560442 1.3693451
E(HF) = -957.567059103 a.u.
ISTATUS = 99
Estimating Force Constant Matrix by central-differences
UHF direct SCF procedure requested
RMS Density converged to 0.46E-08 in 13 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.73E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.81E-08 in 15 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.83E-08 in 22 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.48E-08 in 13 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.86E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.95E-08 in 12 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.57E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.93E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.66E-08 in 18 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.62E-08 in 11 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.61E-08 in 16 cycles <S**2> = 0.7624
UHF direct SCF procedure requested
RMS Density converged to 0.61E-08 in 17 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.71E-08 in 16 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.79E-08 in 16 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.32E-08 in 18 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.62E-08 in 12 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.64E-08 in 18 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.50E-08 in 13 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.69E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.52E-08 in 25 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.67E-08 in 24 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.48E-08 in 13 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.86E-08 in 14 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.61E-08 in 17 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.71E-08 in 16 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.98E-08 in 16 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.33E-08 in 17 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.62E-08 in 12 cycles <S**2> = 0.7623
UHF direct SCF procedure requested
RMS Density converged to 0.65E-08 in 18 cycles <S**2> = 0.7623
Hessian Estimation Complete
Normal Modes and Vibrational Frequencies (cm-1)
-241.09 349.53 742.77
A A A
X Y Z X Y Z X Y Z
1 0.000 0.120 0.000 -0.636 0.000 0.126 -0.299 0.000 -0.251
2 0.000 -0.599 0.000 0.000 0.000 -0.369 0.000 0.000 0.815
3 0.000 0.326 -0.448 0.000 -0.005 -0.105 0.000 0.102 0.071
4 0.000 0.120 0.000 0.636 0.000 0.126 0.299 0.000 -0.251
5 0.000 0.326 0.448 0.000 0.005 -0.105 0.000 -0.102 0.071
996.81 1117.73 1249.87
A A A
X Y Z X Y Z X Y Z
1 -0.279 0.000 -0.184 0.000 -0.070 0.000 0.076 0.000 0.068
2 0.818 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.093
3 0.232 0.000 0.000 0.704 0.000 0.000 -0.001 0.410 -0.563
4 -0.279 0.000 0.184 0.000 0.070 0.000 -0.076 0.000 0.068
5 0.232 0.000 0.000 -0.704 0.000 0.000 -0.001 -0.410 -0.563
1425.40 2800.39 2962.93
A A A
X Y Z X Y Z X Y Z
1 0.004 0.000 -0.051 0.000 0.017 0.000 0.007 0.000 0.003
2 -0.388 0.000 0.000 0.000 0.222 0.000 0.000 0.000 0.218
3 0.650 0.001 -0.001 0.000 -0.481 -0.494 0.000 -0.567 -0.393
4 0.003 0.000 0.051 0.000 0.017 0.000 -0.007 0.000 0.003
5 0.649 -0.001 -0.001 0.000 -0.481 0.494 0.000 0.567 -0.393
** ARCHIVE FILE WRITTEN TO UNIT 12 **
Total Cpu time: 222 mins. 12.72 secs.
Total Wall time: 473 mins. 49.21 secs.
SPARTAN PROPERTIES PACKAGE: SGI Release 2.1
CH2CL2.+ 6-31G*. INPUT: C2V 6-31G*, & "NOSYMTRY"
Model: UHF /6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Use of molecular symmetry enabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -1.4640472 0.0000000 -0.1982093
C 2 0.0000000 0.0000000 0.6667378
H 3 0.0000000 0.8560442 1.3693451
Cl 4 1.4640472 0.0000000 -0.1982093
H 5 0.0000000 -0.8560442 1.3693451
Point Group = CNV Order = 2 Nsymop = 4
This system has 4 degrees of freedom
E(HF) = -957.567059100
<S**2> = 0.7623
Atomic Charges from Electrostatic Potential
Resolution: 1 points per atomic unit
Atom Charge
---- -----------
Cl 1 0.313950
C 2 -0.147129
H 3 0.259615
Cl 4 0.313950
H 5 0.259615
Total Charge = 1.000000
Mulliken Bond Order Matrix
1 2 3 4 5
1 0.00000 1.05278 -.00799 0.16250 -.00799
2 1.05278 0.00000 0.75050 1.05278 0.75050
3 -.00799 0.75050 0.00000 -.00799 -.00445
4 0.16250 1.05278 -.00799 0.00000 -.00799
5 -.00799 0.75050 -.00445 -.00799 0.00000
Atomic Valencies
Atom Valency
---- -------
Cl 1 1.199316
C 2 3.606575
H 3 0.730083
Cl 4 1.199316
H 5 0.730083
Free Atomic Valencies
Atom Valency
---- -------
Cl 1 0.392851
C 2 0.097307
H 3 0.070813
Cl 4 0.392851
H 5 0.070813
Lowdin Bond Order Matrix
1 2 3 4 5
1 0.00000 1.26616 0.02403 0.24801 0.02403
2 1.26616 0.00000 0.79610 1.26616 0.79610
3 0.02403 0.79610 0.00000 0.02403 0.01046
4 0.24801 1.26616 0.02403 0.00000 0.02403
5 0.02403 0.79610 0.01046 0.02403 0.00000
Atomic Valencies
Atom Valency
---- -------
Cl 1 1.562223
C 2 4.124512
H 3 0.854608
Cl 4 1.562223
H 5 0.854608
Free Atomic Valencies
Atom Valency
---- -------
Cl 1 0.387071
C 2 0.103947
H 3 0.073273
Cl 4 0.387071
H 5 0.073273
1 imaginary frequencies ignored
Zero-point vibrational energy is 16.648 kcal/mol
Standard Thermodynamic quantities at 298.15 K and 1.00 atm
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 16.986 kcal/mol
Translational Entropy: 39.197 cal/mol.K
Rotational Entropy: 22.826 cal/mol.K
Vibrational Entropy: 1.630 cal/mol.K
** ARCHIVE FILE WRITTEN TO UNIT 12 **
Total Cpu time: 0 mins. 32.13 secs.
Total Wall time: 1 mins. 6.83 secs.
ISTATUS = 0
======================
JOB 2
SPARTAN AB INITIO PROGRAM: SGI/R4K Release 3.1.5
CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y
& Z
Calculation started: Wed Mar 19 10:34:50 1997
Run type: Geometry optimization
Numerical Frequency
Model: UHF/6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Number of electrons: 41
Use of molecular symmetry enabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -0.1804905 -1.4640472 -0.0026884
C 2 0.5927091 0.0000000 -0.0097085
H 3 1.1872134 0.0000000 0.9246539
Cl 4 -0.1804905 1.4640472 -0.0026884
H 5 1.3932108 0.0000000 -0.7749965
Point Group = CS Order = 1 Nsymop = 2
This system has 6 degrees of freedom
Initial Hessian option
Hessian will be taken from archive file
UHF direct SCF procedure requested
RMS Density converged to 0.64E-08 in 23 cycles <S**2> = 0.7868
Cycle no: 1 Energy = -957.5367000 rmsG = 0.0531 rmsD = 0.0410
UHF direct SCF procedure requested
RMS Density converged to 0.86E-08 in 19 cycles <S**2> = 0.7900
Cycle no: 2 Energy = -957.5707341 rmsG = 0.0267 rmsD = 0.0410
UHF direct SCF procedure requested
RMS Density converged to 0.72E-08 in 19 cycles <S**2> = 0.7868
Cycle no: 3 Energy = -957.5737465 rmsG = 0.0409 rmsD = 0.0410
UHF direct SCF procedure requested
RMS Density converged to 0.70E-08 in 19 cycles <S**2> = 0.7823
Cycle no: 4 Energy = -957.5841516 rmsG = 0.0241 rmsD = 0.0292
UHF direct SCF procedure requested
RMS Density converged to 0.91E-08 in 16 cycles <S**2> = 0.7757
Cycle no: 5 Energy = -957.5882086 rmsG = 0.0112 rmsD = 0.0169
UHF direct SCF procedure requested
RMS Density converged to 0.83E-08 in 16 cycles <S**2> = 0.7718
Cycle no: 6 Energy = -957.5893785 rmsG = 0.0054 rmsD = 0.0046
UHF direct SCF procedure requested
RMS Density converged to 0.42E-08 in 16 cycles <S**2> = 0.7712
Cycle no: 7 Energy = -957.5895136 rmsG = 0.0021 rmsD = 0.0012
UHF direct SCF procedure requested
RMS Density converged to 0.58E-08 in 13 cycles <S**2> = 0.7712
Cycle no: 8 Energy = -957.5895291 rmsG = 0.0004 rmsD = 0.0002
UHF direct SCF procedure requested
RMS Density converged to 0.61E-08 in 10 cycles <S**2> = 0.7712
Cycle no: 9 Energy = -957.5895297 rmsG = 0.0001 rmsD = 0.0001
CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y
& Z
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -0.2591689 -1.2864773 0.0010381
C 2 0.9592889 0.0000000 -0.0038423
H 3 1.5314897 0.0000000 0.9054102
Cl 4 -0.2591689 1.2864773 0.0010381
H 5 1.5245213 0.0000000 -0.9176508
E(HF) = -957.5895297 a.u.
Estimating Force Constant Matrix by central-differences
UHF direct SCF procedure requested
RMS Density converged to 0.20E-08 in 36 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.41E-08 in 24 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.64E-08 in 33 cycles <S**2> = 0.7711
UHF direct SCF procedure requested
RMS Density converged to 0.98E-10 in 28 cycles <S**2> = 0.7713
UHF direct SCF procedure requested
RMS Density converged to 0.55E-08 in 35 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.48E-08 in 27 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.67E-08 in 22 cycles <S**2> = 0.7713
UHF direct SCF procedure requested
RMS Density converged to 0.77E-08 in 12 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.81E-08 in 36 cycles <S**2> = 0.7710
UHF direct SCF procedure requested
RMS Density converged to 0.71E-08 in 22 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.78E-08 in 12 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.69E-08 in 22 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.72E-08 in 12 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.64E-08 in 33 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.68E-08 in 22 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.32E-08 in 14 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.68E-08 in 22 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.75E-08 in 12 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.31E-08 in 35 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.69E-08 in 22 cycles <S**2> = 0.7712
UHF direct SCF procedure requested
RMS Density converged to 0.31E-08 in 14 cycles <S**2> = 0.7712
Hessian Estimation Complete
Normal Modes and Vibrational Frequencies (cm-1)
-1289.94 288.61 822.49
A" A' A'
X Y Z X Y Z X Y Z
1 -0.171 -0.202 0.001 0.096 -0.667 0.000 -0.272 -0.234 0.001
2 0.000 0.845 0.000 -0.283 0.000 0.001 0.815 0.000 -0.003
3 0.000 -0.270 0.000 -0.076 0.000 -0.004 0.195 0.000 0.031
4 0.171 -0.202 -0.001 0.096 0.667 0.000 -0.272 0.234 0.001
5 0.000 -0.269 0.000 -0.076 0.000 0.005 0.195 0.000 -0.033
1046.73 1100.96 1213.52
A' A" A"
X Y Z X Y Z X Y Z
1 0.000 0.000 -0.092 0.213 0.175 -0.001 0.000 0.000 0.084
2 0.002 0.000 0.443 0.000 -0.232 0.000 0.000 0.000 0.000
3 0.586 0.000 -0.224 0.000 -0.631 0.000 0.000 -0.701 0.000
4 0.000 0.000 -0.092 -0.213 0.175 0.001 0.000 0.000 -0.084
5 -0.587 0.000 -0.220 0.000 -0.629 0.000 0.000 0.703 0.000
1588.52 3350.88 3468.48
A' A' A'
X Y Z X Y Z X Y Z
1 -0.020 -0.009 0.000 -0.002 -0.001 0.000 0.000 0.000 0.002
2 -0.258 0.000 0.001 0.215 0.000 -0.003 -0.003 0.000 -0.336
3 0.562 0.000 -0.389 -0.356 0.000 -0.586 0.348 0.000 0.574
4 -0.020 0.009 0.000 -0.002 0.001 0.000 0.000 0.000 0.002
5 0.565 0.000 0.384 -0.357 0.000 0.597 -0.339 0.000 0.568
** Archive file written to unit 12 **
Total Cpu time: 180 mins. 58.37 secs.
Total Wall time: 186 mins. 12.25 secs.
Calculation finished: Wed Mar 19 13:41:04 1997
SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6
SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6
SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6
CH2CL2.+ INPUT: (C2V), CL'S "PUSHED OVER" A LITTLE BY ALTERING Y
& Z
Model: UHF /6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Use of molecular symmetry enabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
Cl 1 -0.2591689 -1.2864773 0.0010381
C 2 0.9592889 0.0000000 -0.0038423
H 3 1.5314897 0.0000000 0.9054102
Cl 4 -0.2591689 1.2864773 0.0010381
H 5 1.5245213 0.0000000 -0.9176508
Point Group = CS Order = 1 Nsymop = 2
This system has 6 degrees of freedom
E(HF) = -957.589529700
<S**2> = 0.7712
Atomic Charges from Electrostatic Potential
Resolution: 1 points per atomic unit
4331 of 11109 gridpoints used in calculation
Atom Charge
---- -----------
Cl 1 0.322274
C 2 -0.174938
H 3 0.265637
Cl 4 0.322274
H 5 0.264752
Total Charge = 1.000000
RMS fit: 2.144040
RRMS fit: 0.026285
Dipole moment from formal charges:
x = 2.2839, y = 0.0000, z = -0.0053 = 2.2839 debye
Mulliken Bond Order Matrix
1 2 3 4 5
1 0.00000 0.92536 -.00366 0.18973 -.00364
2 0.92536 0.00000 0.84724 0.92536 0.84722
3 -.00366 0.84724 0.00000 -.00366 -.00426
4 0.18973 0.92536 -.00366 0.00000 -.00364
5 -.00364 0.84722 -.00426 -.00364 0.00000
Atomic Valencies
Atom Valency
---- -------
Cl 1 1.107782
C 2 3.545188
H 3 0.835650
Cl 4 1.107782
H 5 0.835667
Free Atomic Valencies
Atom Valency
---- -------
Cl 1 0.513225
C 2 0.016058
H 3 -0.000024
Cl 4 0.513225
H 5 -0.000024
Lowdin Bond Order Matrix
1 2 3 4 5
1 0.00000 1.11507 0.02396 0.28474 0.02397
2 1.11507 0.00000 0.90108 1.11507 0.90106
3 0.02396 0.90108 0.00000 0.02396 0.00869
4 0.28474 1.11507 0.02396 0.00000 0.02397
5 0.02397 0.90106 0.00869 0.02397 0.00000
Atomic Valencies
Atom Valency
---- -------
Cl 1 1.447744
C 2 4.032275
H 3 0.957693
Cl 4 1.447744
H 5 0.957687
Free Atomic Valencies
Atom Valency
---- -------
Cl 1 0.510781
C 2 0.020847
H 3 0.000026
Cl 4 0.510781
H 5 0.000026
1 imaginary frequencies ignored
Zero-point vibrational energy is 18.413 kcal/mol
Standard Thermodynamic quantities at 298.15 K and 1.00 atm
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.889 kcal/mol
Vibrational Enthalpy: 18.778 kcal/mol
Translational Entropy: 39.197 cal/mol.K
Rotational Entropy: 24.284 cal/mol.K
Vibrational Entropy: 1.859 cal/mol.K
** Property archive file written to unit 12 **
Total Cpu time: 0 mins. 24.33 secs.
Total Wall time: 0 mins. 50.40 secs.
====================================
JOB3(single-point calc on the optimized geom from Gaussian 92)
SPARTAN AB INITIO PROGRAM: SGI/R4K Release 3.1.5
CH2CL2.+, GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104)
Calculation started: Sun Mar 9 15:02:00 1997
Run type: Single point energy
Model: UHF/6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Number of electrons: 41
Use of molecular symmetry disabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
C 1 -0.5748082 -0.0045000 -0.3391425
Cl 2 -0.5748082 -0.0045000 1.3626575
Cl 3 0.9149428 -0.0045000 -1.1620075
H 4 -1.0841932 0.9485840 -0.6393825
H 5 -1.2492462 -0.7685860 -0.7368135
Point Group = C1 Order = 1 Nsymop = 1
This system has 9 degrees of freedom
SCF converged to 0.96E-06 in 20 cycles. <S**2> = 0.763
E(HF) = -957.5671043 a.u.
** Archive file written to unit 12 **
Total Cpu time: 0 mins. 55.79 secs.
Total Wall time: 2 mins. 57.89 secs.
Calculation finished: Sun Mar 9 15:04:58 1997
SPARTAN PROPERTIES PACKAGE: SGI Release 3.1.6
CH2CL2.+, GAUSSIAN 92 GEOM THAT GAVE NO IMAG. FREQS (G92 E=-957.567104)
Model: UHF /6-31G*
Number of shells: 18
7 S shells
8 SP shells
3 6D shells
Number of basis functions: 57
Use of molecular symmetry disabled
Molecular charge: 1
Spin multiplicity: 2
Cartesian Coordinates (Angstroms)
Atom X Y Z
---- ------------- ------------- -------------
C 1 -0.5748082 -0.0045000 -0.3391425
Cl 2 -0.5748082 -0.0045000 1.3626575
Cl 3 0.9149428 -0.0045000 -1.1620075
H 4 -1.0841932 0.9485841 -0.6393825
H 5 -1.2492462 -0.7685859 -0.7368135
Point Group = C1 Order = 1 Nsymop = 1
This system has 9 degrees of freedom
E(HF) = -957.567104300
<S**2> = 0.7633
Atomic Charges from Electrostatic Potential
Resolution: 1 points per atomic unit
4382 of 11109 gridpoints used in calculation
Atom Charge
---- -----------
C 1 -0.167156
Cl 2 0.318791
Cl 3 0.318897
H 4 0.271822
H 5 0.257646
Total Charge = 1.000000
RMS fit: 1.789405
RRMS fit: 0.021905
Dipole moment from formal charges:
x = -1.9784, y = 0.2771, z = -1.1675 = 2.3139 debye
Mulliken Bond Order Matrix
1 2 3 4 5
1 0.00000 1.05029 1.05039 0.71946 0.78478
2 1.05029 0.00000 0.15807 -.00984 -.00534
3 1.05039 0.15807 0.00000 -.00982 -.00530
4 0.71946 -.00984 -.00982 0.00000 -.00493
5 0.78478 -.00534 -.00530 -.00493 0.00000
Atomic Valencies
Atom Valency
---- -------
C 1 3.604917
Cl 2 1.193170
Cl 3 1.193327
H 4 0.694869
H 5 0.769206
Free Atomic Valencies
Atom Valency
---- -------
C 1 0.098835
Cl 2 0.393137
Cl 3 0.393448
H 4 0.100055
H 5 0.041138
Lowdin Bond Order Matrix
1 2 3 4 5
1 0.00000 1.26572 1.26325 0.76073 0.83368
2 1.26572 0.00000 0.24411 0.02310 0.02606
3 1.26325 0.24411 0.00000 0.02298 0.02591
4 0.76073 0.02310 0.02298 0.00000 0.00934
5 0.83368 0.02606 0.02591 0.00934 0.00000
Atomic Valencies
Atom Valency
---- -------
C 1 4.123386
Cl 2 1.558987
Cl 3 1.556245
H 4 0.816145
H 5 0.894985
Free Atomic Valencies
Atom Valency
---- -------
C 1 0.105216
Cl 2 0.387541
Cl 3 0.387840
H 4 0.103019
H 5 0.042997
** Property archive file written to unit 12 **
Total Cpu time: 0 mins. 24.64 secs.
Total Wall time: 1 mins. 13.23 secs.