Title: | fluopicolide_CONF14_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273639 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H8Cl3F3N2O |
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: | -2403.57614849 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5345 | -2.8070 | 0.1578 | 2.8618 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-149.2552 | -154.8925 | -153.2099 | -25.0408 | 0.1161 | -0.0257 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2403.57614849 | Eh |
Zero-point correction | 0.199316 | Eh |
Thermal correction to Energy | 0.220204 | Eh |
Thermal correction to Enthalpy | 0.221148 | Eh |
Thermal correction to Gibbs Free Energy | 0.143297 | Eh |
Sum of electronic and zero-point Energies | -2403.376833 | Eh |
Sum of electronic and thermal Energies | -2403.355945 | Eh |
Sum of electronic and thermal Enthalpies | -2403.355000 | Eh |
Sum of electronic and thermal Free Energies | -2403.432852 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5345 | -2.8070 | 0.1578 | 2.8618 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-149.2552 | -154.8925 | -153.2099 | -25.0408 | 0.1161 | -0.0257 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2403.57614849 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2403.5761485 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5345 | -2.8070 | 0.1578 | 2.8618 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-149.2552 | -154.8925 | -153.2099 | -25.0408 | 0.1161 | -0.0257 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2403.57614849 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2403.5761485 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5345 | -2.8070 | 0.1578 | 2.8618 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-149.2552 | -154.8925 | -153.2099 | -25.0408 | 0.1161 | -0.0257 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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