Title: | florpyrauxifen_CONF4_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244910 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H8Cl2F2N2O3 |
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: | -1955.82194634 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8826 | 4.0351 | -0.5461 | 4.4860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.1650 | -126.8277 | -142.0391 | 2.9534 | 8.9997 | -4.6733 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1955.82194634 | Eh |
Zero-point correction | 0.196361 | Eh |
Thermal correction to Energy | 0.216942 | Eh |
Thermal correction to Enthalpy | 0.217886 | Eh |
Thermal correction to Gibbs Free Energy | 0.145128 | Eh |
Sum of electronic and zero-point Energies | -1955.625585 | Eh |
Sum of electronic and thermal Energies | -1955.605004 | Eh |
Sum of electronic and thermal Enthalpies | -1955.604060 | Eh |
Sum of electronic and thermal Free Energies | -1955.676819 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8826 | 4.0351 | -0.5461 | 4.4860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.1650 | -126.8277 | -142.0391 | 2.9534 | 8.9997 | -4.6733 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1955.82194634 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1955.8219463 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8826 | 4.0351 | -0.5461 | 4.4860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.1650 | -126.8277 | -142.0391 | 2.9534 | 8.9997 | -4.6733 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1955.82194634 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1955.8219463 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8826 | 4.0351 | -0.5461 | 4.4860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-132.1650 | -126.8277 | -142.0391 | 2.9534 | 8.9997 | -4.6733 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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