GENERAL INFO

Title: 000055109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34404
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: -2374.09315684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 -0.9420 -0.0003 2.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9941 -123.9929 -126.6917 -10.3307 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.09313155 Eh
Zero-point correction 0.122369 Eh
Thermal correction to Energy 0.136519 Eh
Thermal correction to Enthalpy 0.137463 Eh
Thermal correction to Gibbs Free Energy 0.079481 Eh
Sum of electronic and zero-point Energies -2373.970762 Eh
Sum of electronic and thermal Energies -2373.956613 Eh
Sum of electronic and thermal Enthalpies -2373.955668 Eh
Sum of electronic and thermal Free Energies -2374.013650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0713 -1.4374 0.0003 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7589 -118.2490 -126.6925 12.2571 -0.0003 -0.0005

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