GENERAL INFO

Title: 000114838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2222.82410185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8129 -91.7096 -110.4659 0.0013 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2222.82410185 Eh
Zero-point correction 0.105808 Eh
Thermal correction to Energy 0.117217 Eh
Thermal correction to Enthalpy 0.118161 Eh
Thermal correction to Gibbs Free Energy 0.066576 Eh
Sum of electronic and zero-point Energies -2222.718294 Eh
Sum of electronic and thermal Energies -2222.706885 Eh
Sum of electronic and thermal Enthalpies -2222.705941 Eh
Sum of electronic and thermal Free Energies -2222.757526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8129 -91.7096 -110.4659 0.0000 0.0001 -0.0006

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