GENERAL INFO

Title: 000042843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29627
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: -2374.10205782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4923 -0.0001 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3469 -127.5965 -126.5911 -0.0015 0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.10205782 Eh
Zero-point correction 0.122102 Eh
Thermal correction to Energy 0.136326 Eh
Thermal correction to Enthalpy 0.137270 Eh
Thermal correction to Gibbs Free Energy 0.079283 Eh
Sum of electronic and zero-point Energies -2373.979956 Eh
Sum of electronic and thermal Energies -2373.965732 Eh
Sum of electronic and thermal Enthalpies -2373.964788 Eh
Sum of electronic and thermal Free Energies -2374.022775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4923 -0.0001 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3469 -127.4017 -126.5911 -0.0016 -0.0013 0.0003

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