GENERAL INFO

Title: Chlordane_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352469
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: -4066.57321325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -1.3121 -4.0847 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790

JOB |

Energies

Energy Value Units
SCF Done: -4066.57321325 Eh
Zero-point correction 0.140617 Eh
Thermal correction to Energy 0.158144 Eh
Thermal correction to Enthalpy 0.159088 Eh
Thermal correction to Gibbs Free Energy 0.094047 Eh
Sum of electronic and zero-point Energies -4066.432596 Eh
Sum of electronic and thermal Energies -4066.415069 Eh
Sum of electronic and thermal Enthalpies -4066.414125 Eh
Sum of electronic and thermal Free Energies -4066.479166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -1.3121 -4.0847 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790

JOB |

Energies

Energy Value Units
SCF Done: -4066.57321325 Eh

Energy Value Units
HF -4066.5732132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -1.3121 -4.0847 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790

JOB |

Energies

Energy Value Units
SCF Done: -4066.57321325 Eh

Energy Value Units
HF -4066.5732132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -1.3121 -4.0847 4.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4066.63393979 Eh

Energy Value Units
HF -4066.6339398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 -1.3285 -3.9584 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0338 -165.9189 -155.4920 4.3083 -0.3699 2.0259

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