GENERAL INFO

Title: 000055081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -2150.28655792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.5942 -0.0381 2.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2862 -107.2557 -102.4329 -0.0644 -9.8663 0.1423

JOB |

Energies

Energy Value Units
SCF Done: -2150.28658371 Eh
Zero-point correction 0.159410 Eh
Thermal correction to Energy 0.173739 Eh
Thermal correction to Enthalpy 0.174684 Eh
Thermal correction to Gibbs Free Energy 0.115720 Eh
Sum of electronic and zero-point Energies -2150.127174 Eh
Sum of electronic and thermal Energies -2150.112844 Eh
Sum of electronic and thermal Enthalpies -2150.111900 Eh
Sum of electronic and thermal Free Energies -2150.170863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -2.5945 0.0033 2.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2547 -105.8888 -97.4656 -0.0147 -9.9127 0.0072

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