GENERAL INFO

Title: 000055103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34412
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: -2374.09853520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9897 1.2518 0.0000 2.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1537 -120.4448 -126.6737 10.0485 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2374.09858114 Eh
Zero-point correction 0.122512 Eh
Thermal correction to Energy 0.136607 Eh
Thermal correction to Enthalpy 0.137551 Eh
Thermal correction to Gibbs Free Energy 0.080181 Eh
Sum of electronic and zero-point Energies -2373.976069 Eh
Sum of electronic and thermal Energies -2373.961974 Eh
Sum of electronic and thermal Enthalpies -2373.961030 Eh
Sum of electronic and thermal Free Energies -2374.018400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 1.4707 0.0000 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9647 -118.0837 -126.6741 -10.0106 -0.0001 0.0004

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