Title: | /vacuum/complexes nhcfeco4axial |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17301 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 7 H 4 Fe 1 N 2 O 4 |
Calculation type: | Single point TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -803.557813359 | Eh |
Zero-point correction | 0.107980 | Eh |
Thermal correction to Energy | 0.122220 | Eh |
Thermal correction to Enthalpy | 0.123164 | Eh |
Thermal correction to Gibbs Free Energy | 0.064577 | Eh |
Sum of electronic and zero-point Energies | -803.449833 | Eh |
Sum of electronic and thermal Energies | -803.435593 | Eh |
Sum of electronic and thermal Enthalpies | -803.434649 | Eh |
Sum of electronic and thermal Free Energies | -803.493237 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.0446 | -0.1488 | -0.0004 | 7.0461 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.2660 | -85.4612 | -99.0539 | 0.1434 | -0.0019 | 0.0007 |