Title: | /Bach_iPr_system Bach_iPr_cis_TS2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216580 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Guo, Wentao |
Formula: | C20H25BrO10Rh2 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP |
Temperature | 298.150 298.150 K |
Pressure | 1.00000 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4320.08731113 | Eh |
Zero-point correction | 0.434533 | Eh |
Thermal correction to Energy | 0.472540 | Eh |
Thermal correction to Enthalpy | 0.473484 | Eh |
Thermal correction to Gibbs Free Energy | 0.359723 | Eh |
Sum of electronic and zero-point Energies | -4319.652778 | Eh |
Sum of electronic and thermal Energies | -4319.614771 | Eh |
Sum of electronic and thermal Enthalpies | -4319.613827 | Eh |
Sum of electronic and thermal Free Energies | -4319.727588 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.9055 | 1.1037 | -0.8910 | 8.0317 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-207.2349 | -224.0656 | -219.3112 | -3.9472 | -12.5192 | -7.6139 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4320.08731113 | Eh |
Zero-point correction | 0.434533 | Eh |
Thermal correction to Energy | 0.472540 | Eh |
Thermal correction to Enthalpy | 0.473484 | Eh |
Thermal correction to Gibbs Free Energy | 0.359723 | Eh |
Sum of electronic and zero-point Energies | -4319.652778 | Eh |
Sum of electronic and thermal Energies | -4319.614771 | Eh |
Sum of electronic and thermal Enthalpies | -4319.613827 | Eh |
Sum of electronic and thermal Free Energies | -4319.727588 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.9055 | 1.1037 | -0.8910 | 8.0317 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-207.2349 | -224.0657 | -219.3112 | -3.9472 | -12.5192 | -7.6139 |