Title: | 5_tbu_gas |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5610 |
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 1 0 1 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2450.25305126 | Eh |
low model | 0.376388238223 | Eh |
high model | -2450.253051255112 | Eh |
low real | 0.399030860007 | Eh |
Oniom : Extrapolated energy | -2450.230408633329 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7103 | -2.7512 | 2.3225 | 4.5065 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-251.5455 | -231.0885 | -256.6507 | 7.7660 | 8.3249 | -3.6254 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2450.25305125 | Eh |
low model | 0.376388238224 | Eh |
high model | -2450.253051254362 | Eh |
low real | 0.399030860007 | Eh |
Oniom : Extrapolated energy | -2450.230408632579 | Eh |
Zero-point correction | 0.734801 | Eh |
Thermal correction to Energy | 0.776710 | Eh |
Thermal correction to Enthalpy | 0.777654 | Eh |
Thermal correction to Gibbs Free Energy | 0.659758 | Eh |
Sum of electronic and zero-point Energies | -2449.495608 | Eh |
Sum of electronic and thermal Energies | -2449.453699 | Eh |
Sum of electronic and thermal Enthalpies | -2449.452755 | Eh |
Sum of electronic and thermal Free Energies | -2449.570651 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7656 | -2.6091 | 2.0036 | 4.2977 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-252.4456 | -231.8387 | -257.0999 | 7.7423 | 9.0057 | -4.9850 |