GENERAL INFO

Title: Chlordane_cis_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352474
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

JOB |

Energies

Energy Value Units
SCF Done: -4066.54555403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -1.1004 -3.2666 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5351 -161.6700 -156.5131 -1.1670 -0.3112 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -4066.54555403 Eh
Zero-point correction 0.140433 Eh
Thermal correction to Energy 0.157822 Eh
Thermal correction to Enthalpy 0.158766 Eh
Thermal correction to Gibbs Free Energy 0.094282 Eh
Sum of electronic and zero-point Energies -4066.405121 Eh
Sum of electronic and thermal Energies -4066.387732 Eh
Sum of electronic and thermal Enthalpies -4066.386788 Eh
Sum of electronic and thermal Free Energies -4066.451272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -1.1004 -3.2666 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5351 -161.6700 -156.5131 -1.1670 -0.3112 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -4066.54555403 Eh

Energy Value Units
HF -4066.545554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -1.1004 -3.2666 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5351 -161.6700 -156.5131 -1.1670 -0.3112 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -4066.54555403 Eh

Energy Value Units
HF -4066.545554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -1.1004 -3.2666 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5351 -161.6700 -156.5131 -1.1670 -0.3112 -0.0510

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4066.60748496 Eh

Energy Value Units
HF -4066.607485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 -1.0369 -3.0979 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5883 -161.1367 -155.8869 -1.0694 -0.4431 -0.0116

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