Title: | /substituent_effect TS3C4_OMe(T) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/278959 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C30H30Cl2Cu2N2O9Ru |
Calculation type: | Geometry optimization TS |
Method(s): | UPBE1PBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -6239.38299921 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4890 | 10.0478 | 3.1090 | 13.5162 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-289.7194 | -252.7852 | -320.0019 | 23.5945 | -7.8125 | -33.8998 |
Energy | Value | Units |
---|---|---|
SCF Done: | -6239.38299921 | Eh |
Zero-point correction | 0.564328 | Eh |
Thermal correction to Energy | 0.611865 | Eh |
Thermal correction to Enthalpy | 0.612809 | Eh |
Thermal correction to Gibbs Free Energy | 0.480496 | Eh |
Sum of electronic and zero-point Energies | -6238.818671 | Eh |
Sum of electronic and thermal Energies | -6238.771135 | Eh |
Sum of electronic and thermal Enthalpies | -6238.770190 | Eh |
Sum of electronic and thermal Free Energies | -6238.902503 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.4890 | 10.0478 | 3.1090 | 13.5162 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-289.7194 | -252.7852 | -320.0019 | 23.5945 | -7.8125 | -33.8998 |