Title: | /COOEt/triplet IM10_COOEt_triplet |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216983 |
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: | -2989.25507653 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.9674 | -1.5265 | -0.1883 | 10.0854 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-189.0105 | -201.3548 | -225.8436 | -9.1693 | 17.3045 | 2.2859 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2989.25507653 | Eh |
Zero-point correction | 0.561518 | Eh |
Thermal correction to Energy | 0.599975 | Eh |
Thermal correction to Enthalpy | 0.600919 | Eh |
Thermal correction to Gibbs Free Energy | 0.488720 | Eh |
Sum of electronic and zero-point Energies | -2988.693558 | Eh |
Sum of electronic and thermal Energies | -2988.655101 | Eh |
Sum of electronic and thermal Enthalpies | -2988.654157 | Eh |
Sum of electronic and thermal Free Energies | -2988.766357 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.9674 | -1.5265 | -0.1883 | 10.0854 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-189.0105 | -201.3548 | -225.8436 | -9.1693 | 17.3045 | 2.2859 |