Title: | /Bach_iPr_system Bach_iPr_CA_TS1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216573 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C20H25BrO10Rh2 |
Calculation type: | Single point Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4320.06127371 | Eh |
Zero-point correction | 0.432520 | Eh |
Thermal correction to Energy | 0.470446 | Eh |
Thermal correction to Enthalpy | 0.471390 | Eh |
Thermal correction to Gibbs Free Energy | 0.357481 | Eh |
Sum of electronic and zero-point Energies | -4319.628754 | Eh |
Sum of electronic and thermal Energies | -4319.590828 | Eh |
Sum of electronic and thermal Enthalpies | -4319.589884 | Eh |
Sum of electronic and thermal Free Energies | -4319.703792 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.6509 | 0.2718 | 5.1656 | 6.9561 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-235.1768 | -204.8538 | -219.4091 | -2.5926 | 12.5090 | 3.0895 |