Title: | /COOEt/triplet IM9_COOEt_triplet |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216986 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C21H26CoNO4 |
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: | -2551.91474297 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1166 | -5.4985 | 1.9655 | 9.9987 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.9036 | -172.1003 | -161.7226 | -3.0032 | 3.1145 | 0.2051 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2551.91474297 | Eh |
Zero-point correction | 0.430390 | Eh |
Thermal correction to Energy | 0.460309 | Eh |
Thermal correction to Enthalpy | 0.461253 | Eh |
Thermal correction to Gibbs Free Energy | 0.368390 | Eh |
Sum of electronic and zero-point Energies | -2551.484353 | Eh |
Sum of electronic and thermal Energies | -2551.454434 | Eh |
Sum of electronic and thermal Enthalpies | -2551.453490 | Eh |
Sum of electronic and thermal Free Energies | -2551.546353 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1166 | -5.4985 | 1.9655 | 9.9987 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.9036 | -172.1003 | -161.7226 | -3.0032 | 3.1145 | 0.2051 |