GENERAL INFO

Title: 000286734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -3985.40519104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6856 -143.2885 -147.1949 1.8566 0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3985.40519627 Eh
Zero-point correction 0.076692 Eh
Thermal correction to Energy 0.093808 Eh
Thermal correction to Enthalpy 0.094752 Eh
Thermal correction to Gibbs Free Energy 0.029268 Eh
Sum of electronic and zero-point Energies -3985.328505 Eh
Sum of electronic and thermal Energies -3985.311389 Eh
Sum of electronic and thermal Enthalpies -3985.310445 Eh
Sum of electronic and thermal Free Energies -3985.375928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6675 -143.3067 -147.1949 -1.9299 -0.0007 0.0002

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