GENERAL INFO

Title: 000035454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 2
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: -2449.20511051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7914 0.0000 0.0003 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1012 -129.5181 -132.0510 -0.0008 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2449.20511051 Eh
Zero-point correction 0.125495 Eh
Thermal correction to Energy 0.140816 Eh
Thermal correction to Enthalpy 0.141761 Eh
Thermal correction to Gibbs Free Energy 0.081348 Eh
Sum of electronic and zero-point Energies -2449.079615 Eh
Sum of electronic and thermal Energies -2449.064294 Eh
Sum of electronic and thermal Enthalpies -2449.063350 Eh
Sum of electronic and thermal Free Energies -2449.123762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7914 0.0000 0.0003 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8685 -129.5181 -132.0510 -0.0005 -0.0013 0.0002

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