Title: | mecoprop_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244847 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H11ClO3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP TD-FC - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1073.79842420 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2996 | 1.5336 | 0.3409 | 2.7850 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9082 | -90.1291 | -86.1702 | 2.5260 | 0.4794 | -1.5231 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1073.79842420 | Eh |
Zero-point correction | 0.193479 | Eh |
Thermal correction to Energy | 0.207400 | Eh |
Thermal correction to Enthalpy | 0.208344 | Eh |
Thermal correction to Gibbs Free Energy | 0.151364 | Eh |
Sum of electronic and zero-point Energies | -1073.604945 | Eh |
Sum of electronic and thermal Energies | -1073.591024 | Eh |
Sum of electronic and thermal Enthalpies | -1073.590080 | Eh |
Sum of electronic and thermal Free Energies | -1073.647060 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2996 | 1.5336 | 0.3409 | 2.7850 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9082 | -90.1291 | -86.1702 | 2.5260 | 0.4794 | -1.5231 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1073.79842420 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1073.7984242 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2996 | 1.5336 | 0.3409 | 2.7850 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9082 | -90.1291 | -86.1702 | 2.5260 | 0.4794 | -1.5231 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1073.79842420 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1073.7984242 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2996 | 1.5336 | 0.3409 | 2.7850 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9082 | -90.1291 | -86.1702 | 2.5260 | 0.4794 | -1.5231 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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