Title: | 3I1-Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5384 |
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: | Geometry optimization Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
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: | -2233.80191973 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1240 | -4.3422 | 6.9155 | 9.1481 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-304.0685 | -355.1081 | -378.9946 | 2.0554 | -13.0850 | -3.0540 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2233.80191973 | Eh |
Zero-point correction | 0.381790 | Eh |
Thermal correction to Energy | 0.430528 | Eh |
Thermal correction to Enthalpy | 0.431473 | Eh |
Thermal correction to Gibbs Free Energy | 0.286905 | Eh |
Sum of electronic and zero-point Energies | -2233.420130 | Eh |
Sum of electronic and thermal Energies | -2233.371391 | Eh |
Sum of electronic and thermal Enthalpies | -2233.370447 | Eh |
Sum of electronic and thermal Free Energies | -2233.515015 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1240 | -4.3422 | 6.9156 | 9.1481 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-304.0685 | -355.1080 | -378.9947 | 2.0555 | -13.0851 | -3.0540 |