GENERAL INFO

Title: Chlordane_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352472
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4066.55657255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 -1.9233 -5.8722 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4265 -163.5220 -154.9993 -1.8689 -1.7590 0.1132

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Energies

Energy Value Units
SCF Done: -4066.55657255 Eh
Zero-point correction 0.140582 Eh
Thermal correction to Energy 0.157995 Eh
Thermal correction to Enthalpy 0.158939 Eh
Thermal correction to Gibbs Free Energy 0.094532 Eh
Sum of electronic and zero-point Energies -4066.415991 Eh
Sum of electronic and thermal Energies -4066.398578 Eh
Sum of electronic and thermal Enthalpies -4066.397634 Eh
Sum of electronic and thermal Free Energies -4066.462041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 -1.9233 -5.8722 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4265 -163.5220 -154.9993 -1.8689 -1.7590 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -4066.55657254 Eh

Energy Value Units
HF -4066.5565725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 -1.9233 -5.8722 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4265 -163.5220 -154.9993 -1.8689 -1.7590 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -4066.55657254 Eh

Energy Value Units
HF -4066.5565725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 -1.9233 -5.8722 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4265 -163.5220 -154.9993 -1.8689 -1.7590 0.1132

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4066.61734665 Eh

Energy Value Units
HF -4066.6173467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7517 -1.8695 -5.7251 6.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7237 -163.0206 -154.3686 -1.7841 -1.9018 0.1501

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