GENERAL INFO

Title: 000051463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32284
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: -2374.09901756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 1.9693 0.0002 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1544 -124.5020 -126.6323 11.8633 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2374.09906951 Eh
Zero-point correction 0.122471 Eh
Thermal correction to Energy 0.136641 Eh
Thermal correction to Enthalpy 0.137585 Eh
Thermal correction to Gibbs Free Energy 0.079962 Eh
Sum of electronic and zero-point Energies -2373.976598 Eh
Sum of electronic and thermal Energies -2373.962429 Eh
Sum of electronic and thermal Enthalpies -2373.961484 Eh
Sum of electronic and thermal Free Energies -2374.019108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5205 -2.1372 0.0002 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3773 -118.4290 -126.6329 12.8557 0.0003 -0.0001

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