Title: | /COOEt/triplet IM7_COOEt_triplet |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216984 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C27H33CoN2O6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UPBE1PBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2989.15624444 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.4567 | -4.2475 | -3.1502 | 11.7179 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-185.3612 | -211.3188 | -211.0397 | -1.6060 | 2.1684 | 10.1749 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2989.15624444 | Eh |
Zero-point correction | 0.558580 | Eh |
Thermal correction to Energy | 0.597361 | Eh |
Thermal correction to Enthalpy | 0.598305 | Eh |
Thermal correction to Gibbs Free Energy | 0.486242 | Eh |
Sum of electronic and zero-point Energies | -2988.597665 | Eh |
Sum of electronic and thermal Energies | -2988.558884 | Eh |
Sum of electronic and thermal Enthalpies | -2988.557939 | Eh |
Sum of electronic and thermal Free Energies | -2988.670003 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.4567 | -4.2475 | -3.1502 | 11.7179 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-185.3612 | -211.3188 | -211.0397 | -1.6060 | 2.1684 | 10.1749 |