GENERAL INFO

Title: 000039732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 2
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: -2449.21800967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0479 0.6384 0.0000 1.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1737 -127.6168 -131.9352 -1.0382 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2449.21800943 Eh
Zero-point correction 0.124949 Eh
Thermal correction to Energy 0.140337 Eh
Thermal correction to Enthalpy 0.141281 Eh
Thermal correction to Gibbs Free Energy 0.080547 Eh
Sum of electronic and zero-point Energies -2449.093061 Eh
Sum of electronic and thermal Energies -2449.077672 Eh
Sum of electronic and thermal Enthalpies -2449.076728 Eh
Sum of electronic and thermal Free Energies -2449.137462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0482 -0.6379 0.0000 1.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9076 -127.5228 -131.9352 0.8746 0.0003 -0.0002

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