GENERAL INFO

Title: Chlordane_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352473
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl8
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: -4066.56920255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -1.7693 -5.2732 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8423 -163.1146 -155.3560 -1.7658 -1.4527 0.0642

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Energies

Energy Value Units
SCF Done: -4066.56920255 Eh
Zero-point correction 0.140566 Eh
Thermal correction to Energy 0.157976 Eh
Thermal correction to Enthalpy 0.158920 Eh
Thermal correction to Gibbs Free Energy 0.094521 Eh
Sum of electronic and zero-point Energies -4066.428636 Eh
Sum of electronic and thermal Energies -4066.411227 Eh
Sum of electronic and thermal Enthalpies -4066.410283 Eh
Sum of electronic and thermal Free Energies -4066.474681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -1.7693 -5.2732 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8423 -163.1146 -155.3560 -1.7658 -1.4527 0.0642

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Energies

Energy Value Units
SCF Done: -4066.56920255 Eh

Energy Value Units
HF -4066.5692026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -1.7693 -5.2732 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8423 -163.1146 -155.3560 -1.7658 -1.4527 0.0642

JOB |

Energies

Energy Value Units
SCF Done: -4066.56920255 Eh

Energy Value Units
HF -4066.5692026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -1.7693 -5.2732 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8423 -163.1146 -155.3560 -1.7658 -1.4527 0.0642

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4066.63010215 Eh

Energy Value Units
HF -4066.6301021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7302 -1.7104 -5.1092 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0647 -162.6090 -154.7366 -1.6786 -1.5891 0.1007

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