CCL: Electric Field
- From: <utpal#%#cts.iitkgp.ernet.in>
- Subject: CCL: Electric Field
- Date: Wed, 14 Sep 2005 18:40:12 IST
Sent to CCL by: [utpal#%#cts.iitkgp.ernet.in]
Dear CCL users,
I want to optimize the benzene di thiol [H-S(pC6H4)-S-H] molecule
in the presence of electric filed in gaussian G03 software. I want to apply
electric field along the X axis (along the S-S atom) and also along the axis
perpendicular to the plane of the benzene ring. How can I do it? means what is
the input file for that? I have constructed a input file for electric filed
along the X axis but I am not confirm whether it is along the S-S axis or not?
How do I confirm that the filed is along the S-S axis and also perpendicular to
the benzene plane?
Thanking you in advance.
With best regards
Utpal
#HF/6-31G Field=x+10 Opt=Z-Matrix Nosymm
Field
0 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
C 1 B5 2 A4 3 D3
H 2 B6 1 A5 6 D4
H 3 B7 2 A6 1 D5
H 5 B8 4 A7 3 D6
H 6 B9 1 A8 2 D7
S 1 B10 6 A9 5 D8
H 11 B11 1 A10 6 D9
S 4 B12 3 A11 2 D10
H 13 B13 4 A12 3 D11
B1 1.39516000
B2 1.39471206
B3 1.39542701
B4 1.39482508
B5 1.39482907
B6 1.09965530
B7 1.09968019
B8 1.09976099
B9 1.09960403
B10 1.78000000
B11 1.31000000
B12 1.78000000
B13 1.31000000
A1 120.00863221
A2 119.99416459
A3 119.99399231
A4 119.99845680
A5 119.98077039
A6 120.01279489
A7 120.01134336
A8 120.00799702
A9 120.00431986
A10 109.50000006
A11 119.98114211
A12 109.50000006
D1 -0.05684321
D2 0.03411439
D3 0.03234809
D4 179.95324796
D5 179.96185208
D6 -180.00000000
D7 179.98917535
D8 -179.97984142
D9 -89.96904840
D10 -179.99643617
D11 90.13393561
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