GENERAL INFO

Title: 000244557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2
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: -1229.17137570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5475 -1.0129 0.2839 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8011 -68.9204 -75.5913 1.5817 0.5137 0.3083

JOB |

Energies

Energy Value Units
SCF Done: -1229.17137880 Eh
Zero-point correction 0.134908 Eh
Thermal correction to Energy 0.144880 Eh
Thermal correction to Enthalpy 0.145824 Eh
Thermal correction to Gibbs Free Energy 0.097943 Eh
Sum of electronic and zero-point Energies -1229.036470 Eh
Sum of electronic and thermal Energies -1229.026499 Eh
Sum of electronic and thermal Enthalpies -1229.025555 Eh
Sum of electronic and thermal Free Energies -1229.073436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5808 -0.8979 -0.2489 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4387 -68.5772 -75.5912 -0.5338 0.7471 -0.0675

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