GENERAL INFO

Title: 000075052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -2108.66751789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 -1.9985 -0.0019 2.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2626 -84.9187 -94.1870 4.2899 0.0091 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -2108.66750437 Eh
Zero-point correction 0.087822 Eh
Thermal correction to Energy 0.098620 Eh
Thermal correction to Enthalpy 0.099564 Eh
Thermal correction to Gibbs Free Energy 0.048422 Eh
Sum of electronic and zero-point Energies -2108.579682 Eh
Sum of electronic and thermal Energies -2108.568884 Eh
Sum of electronic and thermal Enthalpies -2108.567940 Eh
Sum of electronic and thermal Free Energies -2108.619082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 2.1653 -0.0011 2.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2773 -82.8717 -94.1861 -4.0136 -0.0033 0.0001

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