Title: | NaFe-brTMP-tTMP |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197624 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mu, Manting |
Formula: | C31H62FeN3Si2Na |
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: | -2247.50058401 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.6250 | 0.3996 | -0.0307 | 7.6355 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-255.4183 | -268.4991 | -263.0171 | -4.3591 | 0.0738 | -0.0815 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2247.50058401 | Eh |
Zero-point correction | 0.889828 | Eh |
Thermal correction to Energy | 0.939785 | Eh |
Thermal correction to Enthalpy | 0.940729 | Eh |
Thermal correction to Gibbs Free Energy | 0.809693 | Eh |
Sum of electronic and zero-point Energies | -2246.610756 | Eh |
Sum of electronic and thermal Energies | -2246.560799 | Eh |
Sum of electronic and thermal Enthalpies | -2246.559855 | Eh |
Sum of electronic and thermal Free Energies | -2246.690891 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.6250 | 0.3996 | -0.0307 | 7.6355 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-255.4183 | -268.4991 | -263.0171 | -4.3591 | 0.0738 | -0.0815 |