GENERAL INFO

Title: 000036400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.15743641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7515 -123.9726 -123.4079 0.0000 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2300.15743641 Eh
Zero-point correction 0.139377 Eh
Thermal correction to Energy 0.153770 Eh
Thermal correction to Enthalpy 0.154715 Eh
Thermal correction to Gibbs Free Energy 0.095644 Eh
Sum of electronic and zero-point Energies -2300.018059 Eh
Sum of electronic and thermal Energies -2300.003666 Eh
Sum of electronic and thermal Enthalpies -2300.002722 Eh
Sum of electronic and thermal Free Energies -2300.061792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7515 -123.9726 -123.4079 0.0000 0.0004 0.0000

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