GENERAL INFO

Title: 000297226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189110
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: -1229.08962719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5881 -0.3742 0.9478 2.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6679 -67.1206 -74.2371 0.3141 1.5468 -0.3465

JOB |

Energies

Energy Value Units
SCF Done: -1229.08960918 Eh
Zero-point correction 0.134848 Eh
Thermal correction to Energy 0.144114 Eh
Thermal correction to Enthalpy 0.145059 Eh
Thermal correction to Gibbs Free Energy 0.099828 Eh
Sum of electronic and zero-point Energies -1228.954761 Eh
Sum of electronic and thermal Energies -1228.945495 Eh
Sum of electronic and thermal Enthalpies -1228.944551 Eh
Sum of electronic and thermal Free Energies -1228.989781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5758 -0.9284 -0.4902 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8776 -69.6410 -71.5623 0.2224 0.8407 -3.3484

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