Title: | NaFe-anisole-brTMP |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197572 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C28H62FeN3OSi4Na |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2787.47640951 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.9049 | 1.9836 | -0.7223 | 10.1274 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-265.6376 | -279.0737 | -274.7338 | -3.5160 | -2.6696 | -2.4523 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2787.47640951 | Eh |
Zero-point correction | 0.867341 | Eh |
Thermal correction to Energy | 0.922384 | Eh |
Thermal correction to Enthalpy | 0.923329 | Eh |
Thermal correction to Gibbs Free Energy | 0.781619 | Eh |
Sum of electronic and zero-point Energies | -2786.609069 | Eh |
Sum of electronic and thermal Energies | -2786.554025 | Eh |
Sum of electronic and thermal Enthalpies | -2786.553081 | Eh |
Sum of electronic and thermal Free Energies | -2786.694790 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.9049 | 1.9836 | -0.7223 | 10.1274 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-265.6376 | -279.0737 | -274.7337 | -3.5160 | -2.6696 | -2.4523 |