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Dear ccl'ers
I want to know how to translate
the gaussian reslut to esu unit. attached is my result from
calculation.
which data should be used?
the octapole moment or Static Hyperpolarizability as K=1,2,3 ??
I calculated as :
=[(0+0+0)**2+(0+1.0554+ 0.1184 )**2 + (118.2083 -12.5800
+ 0.00)**2]**1/2
=105.63
in esu unit it is 105.63 ×
8.3693×10−33 esu =
0.884×10−30 esu
is it correct ??? but the result is almost 1/100 of
the published result. what is the problem ?
if it is
wrong, would U please show me the correct one. 3ks.
also by the way, please give me a simple explanation of what the K=1 is.
Thank you so much, and looking forward to your response.
Best regards
Sum of Mulliken charges=
0.00000
Electronic spatial extent (au): <R**2>= 1586.0035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2256 Z= 8.3586 Tot= 8.3617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8880 YY= -52.3301 ZZ= -55.4755 XY= 0.0000 XZ= 0.0000 YZ= 0.0181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9901 YY= 3.5678 ZZ= 0.4224 XY= 0.0000 XZ= 0.0000 YZ= 0.0181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0603 ZZZ= 118.2083 XYY= 0.0000 XXY= 0.1184 XXZ= -12.5800 XZZ= 0.0000 YZZ= 1.0554 YYZ= 20.2161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.3703 YYYY= -355.3767 ZZZZ= -1337.5779 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3599 ZZZX= 0.0000 ZZZY= 0.2256 XXYY= -79.8509 XXZZ= -275.1711 YYZZ= -299.8424 XXYZ= 0.0200 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.902021527207D+02 E-N=-2.128542591572D+03 KE= 4.889836663770D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Apr 13 18:13:36 2009, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\l111.exe) Numerical evaluation of electric field derivatives complete. Maximum difference in off-diagonal alpha elements: I= 3 J= 2 Difference= 1.0271116853D-03 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.4280915716D-04 Largest difference between d2E and dDipole: I= 3 J= 3 D= 7.972097835875D-03 Isotropic polarizability= 8.33 Bohr**3. 1 2 3 1 0.249974D+02 2 -0.151069D-03 0.889178D+02 3 0.000000D+00 -0.513556D-03 0.142420D+03 Max difference in off-diagonal beta elements: I= 1 J= 2 K= 3 Difference= 2.4345110779D+00 Static Hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.417108D-03 2 -0.417108D-03 0.125133D-02 K= 3 block: 1 2 3 1 0.642125D+01 2 -0.807078D+00 0.154693D+03 3 -0.404940D+00 0.909941D+00 -0.205899D+04 Leave Link 111 at Mon Apr 13 18:13:36 2009, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\l9999.exe) 1|1|UNPC-UNK|SP|RPBE1PBE|6-31G|C6H6N2O2|PCUSER|13-Apr-2009|0||#P RPBE1 PBE/6-31G POLAR=ENONLY||HF opt||0,1|C,0,0.,1.21252,1.374345|C,0,0.,1.2 10406,-0.003854|C,0,0.,0.,-0.684225|C,0,0.,-1.210406,-0.003854|C,0,0., -1.21252,1.374345|C,0,0.,0.,2.082143|N,0,0.,0.,3.477882|N,0,0.,0.,-2.1 83869|O,0,0.,-1.128309,-2.786796|O,0,0.,1.128309,-2.786796|H,0,0.,2.14 5031,1.920131|H,0,0.,2.135643,-0.569083|H,0,0.,-2.135643,-0.569083|H,0 ,0.,-2.145031,1.920131|H,0,0.,-0.869567,3.997577|H,0,0.,0.869567,3.997 577||Version=IA32W-G03RevC.01|State=1-A1|HF=-491.4098804|RMSD=7.788e-0 09|Dipole=0.,0.,3.1451739|Polar=24.997422,-0.0001511,88.9178247,0.,-0. 0005136,142.4198042|HyperPolar=0.,0.0004171,-0.0004171,0.0012513,6.421 2514,-0.8070775,154.6932177,-0.4049399,0.9099412,-2058.9854245|PG=C02V [C2(N1C1C1N1),SGV(C4H6O2)]||-: at :- WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 8 minutes 21.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Apr 13 18:13:36 2009. 2009-04-13
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Dr. XQ PIAO
Institute for material chemistry and engineering
(IMCE),
Kyushu University, Japan
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