Title: | 24-DB_CONF21_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245004 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H10Cl2O3 |
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: | -1533.43938241 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8551 | -2.4869 | -2.7940 | 6.1289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9089 | -99.3189 | -107.1720 | 5.0989 | 6.4204 | -0.3023 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1533.43938241 | Eh |
Zero-point correction | 0.184945 | Eh |
Thermal correction to Energy | 0.199743 | Eh |
Thermal correction to Enthalpy | 0.200688 | Eh |
Thermal correction to Gibbs Free Energy | 0.139163 | Eh |
Sum of electronic and zero-point Energies | -1533.254437 | Eh |
Sum of electronic and thermal Energies | -1533.239639 | Eh |
Sum of electronic and thermal Enthalpies | -1533.238695 | Eh |
Sum of electronic and thermal Free Energies | -1533.300220 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8551 | -2.4869 | -2.7940 | 6.1289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9089 | -99.3189 | -107.1720 | 5.0989 | 6.4204 | -0.3023 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1533.43938241 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1533.4393824 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8551 | -2.4869 | -2.7940 | 6.1289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9089 | -99.3189 | -107.1720 | 5.0989 | 6.4204 | -0.3023 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1533.43938241 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1533.4393824 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8551 | -2.4869 | -2.7940 | 6.1289 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.9089 | -99.3189 | -107.1720 | 5.0989 | 6.4204 | -0.3023 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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