GENERAL INFO

Title: 000062383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -2070.82379761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 5.9606 5.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4609 -84.1929 -76.5182 -0.5460 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2070.82379702 Eh
Zero-point correction 0.097492 Eh
Thermal correction to Energy 0.108429 Eh
Thermal correction to Enthalpy 0.109374 Eh
Thermal correction to Gibbs Free Energy 0.056129 Eh
Sum of electronic and zero-point Energies -2070.726305 Eh
Sum of electronic and thermal Energies -2070.715368 Eh
Sum of electronic and thermal Enthalpies -2070.714423 Eh
Sum of electronic and thermal Free Energies -2070.767668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 5.9606 5.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4682 -84.1857 -73.5877 -0.5830 -0.0002 -0.0003

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