Title: | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS0-SP-H |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5318 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Mudarra, Ángel Luís |
Formula: | C 24 H 14 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: | -2194.86914256 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2194.8691426 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4586 | -2.7097 | -5.6267 | 6.7117 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-291.0830 | -355.8659 | -373.4068 | -3.3947 | -3.1880 | 2.1356 |