Title: | 4doublet_log |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305554 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Tantillo, Dean |
Formula: | C41H47FeN4OS |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2406.81166105 | Eh |
Zero-point correction | 0.795126 | Eh |
Thermal correction to Energy | 0.840814 | Eh |
Thermal correction to Enthalpy | 0.841758 | Eh |
Thermal correction to Gibbs Free Energy | 0.715876 | Eh |
Sum of electronic and zero-point Energies | -2406.016535 | Eh |
Sum of electronic and thermal Energies | -2405.970847 | Eh |
Sum of electronic and thermal Enthalpies | -2405.969903 | Eh |
Sum of electronic and thermal Free Energies | -2406.095785 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3129 | -0.5695 | 1.4222 | 2.7742 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-273.7242 | -282.4495 | -312.1410 | 0.5883 | -13.5562 | 10.1306 |