Title: | 8_tbu_gas |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5613 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 42 H 40 Ir 1 N 3 O 1 S 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 0 3 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2450.15621155 | Eh |
low model | 0.384444367264 | Eh |
high model | -2450.156211547102 | Eh |
low real | 0.406968765367 | Eh |
Oniom : Extrapolated energy | -2450.133687148998 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.3816 | -5.5915 | -1.3329 | 8.5887 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-266.4848 | -244.0963 | -261.9896 | 2.3339 | 11.5045 | -8.5756 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2450.15621155 | Eh |
low model | 0.384444367263 | Eh |
high model | -2450.156211546403 | Eh |
low real | 0.406968765367 | Eh |
Oniom : Extrapolated energy | -2450.133687148299 | Eh |
Zero-point correction | 0.734008 | Eh |
Thermal correction to Energy | 0.776241 | Eh |
Thermal correction to Enthalpy | 0.777185 | Eh |
Thermal correction to Gibbs Free Energy | 0.657896 | Eh |
Sum of electronic and zero-point Energies | -2449.399679 | Eh |
Sum of electronic and thermal Energies | -2449.357447 | Eh |
Sum of electronic and thermal Enthalpies | -2449.356502 | Eh |
Sum of electronic and thermal Free Energies | -2449.475791 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.4411 | -4.5358 | -0.8802 | 7.1382 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-263.3968 | -241.7405 | -263.3486 | 0.4505 | 10.9994 | -3.4978 |