GENERAL INFO

Title: 000051127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.09081169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.0788 -0.0003 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0960 -121.6124 -126.7646 0.0000 -0.0214 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2374.09081169 Eh
Zero-point correction 0.122226 Eh
Thermal correction to Energy 0.136288 Eh
Thermal correction to Enthalpy 0.137232 Eh
Thermal correction to Gibbs Free Energy 0.079121 Eh
Sum of electronic and zero-point Energies -2373.968586 Eh
Sum of electronic and thermal Energies -2373.954523 Eh
Sum of electronic and thermal Enthalpies -2373.953579 Eh
Sum of electronic and thermal Free Energies -2374.011691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0788 0.0000 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0959 -117.2062 -126.7647 0.0000 0.0064 0.0001

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