Title: | /Methyl_substituent_(R=Me)/Single_Point_Calculations 3I8-SP-Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5245 |
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: | -2234.26974643 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2234.2697464 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7147 | -3.5686 | 5.3117 | 6.6249 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-364.3175 | -345.4608 | -375.3501 | -5.0392 | -29.6399 | 20.5301 |