GENERAL INFO

Title: 24-D_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378211
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1454.77423201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 -3.0654 -2.7707 5.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0662 -86.0142 -93.1815 -9.2048 -4.1510 0.5305

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Energies

Energy Value Units
SCF Done: -1454.77423201 Eh
Zero-point correction 0.128370 Eh
Thermal correction to Energy 0.140254 Eh
Thermal correction to Enthalpy 0.141198 Eh
Thermal correction to Gibbs Free Energy 0.088415 Eh
Sum of electronic and zero-point Energies -1454.645862 Eh
Sum of electronic and thermal Energies -1454.633978 Eh
Sum of electronic and thermal Enthalpies -1454.633034 Eh
Sum of electronic and thermal Free Energies -1454.685817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 -3.0654 -2.7707 5.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0662 -86.0142 -93.1815 -9.2048 -4.1510 0.5305

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Energies

Energy Value Units
SCF Done: -1454.77423201 Eh

Energy Value Units
HF -1454.774232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 -3.0654 -2.7707 5.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0662 -86.0142 -93.1815 -9.2048 -4.1510 0.5305

JOB |

Energies

Energy Value Units
SCF Done: -1454.77423201 Eh

Energy Value Units
HF -1454.774232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 -3.0654 -2.7707 5.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0662 -86.0142 -93.1815 -9.2048 -4.1510 0.5305

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1454.82198200 Eh

Energy Value Units
HF -1454.821982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2536 -2.9404 -2.8132 5.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0864 -85.8475 -92.7322 -9.0029 -4.3814 0.5601

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