Title: | diuron_CONF2_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245528 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H10Cl2N2O |
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: | -1454.34157099 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5730 | -4.7132 | -0.0027 | 7.2988 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7342 | -93.5006 | -99.5575 | 6.8666 | 0.0085 | -0.0042 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.34157099 | Eh |
Zero-point correction | 0.180077 | Eh |
Thermal correction to Energy | 0.193872 | Eh |
Thermal correction to Enthalpy | 0.194817 | Eh |
Thermal correction to Gibbs Free Energy | 0.136587 | Eh |
Sum of electronic and zero-point Energies | -1454.161494 | Eh |
Sum of electronic and thermal Energies | -1454.147699 | Eh |
Sum of electronic and thermal Enthalpies | -1454.146754 | Eh |
Sum of electronic and thermal Free Energies | -1454.204984 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5730 | -4.7132 | -0.0027 | 7.2988 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7342 | -93.5006 | -99.5575 | 6.8666 | 0.0085 | -0.0042 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.34157099 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1454.341571 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5730 | -4.7132 | -0.0027 | 7.2988 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7342 | -93.5006 | -99.5575 | 6.8666 | 0.0085 | -0.0042 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1454.34157099 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1454.341571 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5730 | -4.7132 | -0.0027 | 7.2988 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7342 | -93.5006 | -99.5575 | 6.8666 | 0.0085 | -0.0042 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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