GENERAL INFO

Title: 000011919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 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: -1229.18371335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0204 0.0003 0.0000 3.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5095 -74.9519 -73.2170 0.0000 0.0011 9.7359

JOB |

Energies

Energy Value Units
SCF Done: -1229.18371078 Eh
Zero-point correction 0.136551 Eh
Thermal correction to Energy 0.146099 Eh
Thermal correction to Enthalpy 0.147043 Eh
Thermal correction to Gibbs Free Energy 0.099993 Eh
Sum of electronic and zero-point Energies -1229.047159 Eh
Sum of electronic and thermal Energies -1229.037612 Eh
Sum of electronic and thermal Enthalpies -1229.036668 Eh
Sum of electronic and thermal Free Energies -1229.083717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0207 -0.0002 0.0000 3.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2952 -77.4362 -70.7337 0.0004 -0.0004 9.1812

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