GENERAL INFO

Title: 000114732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94025
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: -2222.85176050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 1.5810 0.0000 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1187 -105.3658 -110.3678 3.3480 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2222.85167740 Eh
Zero-point correction 0.106320 Eh
Thermal correction to Energy 0.118524 Eh
Thermal correction to Enthalpy 0.119469 Eh
Thermal correction to Gibbs Free Energy 0.066360 Eh
Sum of electronic and zero-point Energies -2222.745357 Eh
Sum of electronic and thermal Energies -2222.733153 Eh
Sum of electronic and thermal Enthalpies -2222.732209 Eh
Sum of electronic and thermal Free Energies -2222.785317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2881 1.5603 0.0000 1.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6909 -104.2884 -110.3665 2.7005 0.0003 0.0002

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