Title: | tolylfluanid_CONF25_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279953 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H13Cl2FN2O2S2 |
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 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | n-Octanol |
Eps= 9.862900 | |
Eps(inf)= 2.043470 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2465.72760851 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4795 | -2.5216 | 4.9512 | 8.5356 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9707 | -147.1216 | -135.6340 | -0.1232 | 3.0056 | 13.6110 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2465.72760851 | Eh |
Zero-point correction | 0.227985 | Eh |
Thermal correction to Energy | 0.248853 | Eh |
Thermal correction to Enthalpy | 0.249797 | Eh |
Thermal correction to Gibbs Free Energy | 0.176906 | Eh |
Sum of electronic and zero-point Energies | -2465.499623 | Eh |
Sum of electronic and thermal Energies | -2465.478756 | Eh |
Sum of electronic and thermal Enthalpies | -2465.477812 | Eh |
Sum of electronic and thermal Free Energies | -2465.550702 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4795 | -2.5216 | 4.9512 | 8.5356 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9707 | -147.1216 | -135.6340 | -0.1232 | 3.0056 | 13.6110 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2465.72760851 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2465.7276085 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4795 | -2.5216 | 4.9512 | 8.5356 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9707 | -147.1216 | -135.6340 | -0.1232 | 3.0056 | 13.6110 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2465.72760851 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2465.7276085 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4795 | -2.5216 | 4.9512 | 8.5356 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.9707 | -147.1216 | -135.6340 | -0.1232 | 3.0056 | 13.6110 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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