Title: | /Methyl_substituent_(R=Me)/Single_Point_Calculations 3I1-SP-Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5239 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Mudarra, Ángel Luís |
Formula: | C 25 H 16 B 1 Br 9 Cu 1 N 7 O 2 S 1 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2234.24800411 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2234.2480041 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6357 | -3.3612 | 7.1158 | 8.6690 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-309.3595 | -364.3389 | -383.6481 | 1.7344 | -15.8278 | -2.5109 |