GENERAL INFO

Title: 000145300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1227.79690788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8957 -67.3067 -67.3026 -0.0006 -0.0023 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1227.79687385 Eh
Zero-point correction 0.111970 Eh
Thermal correction to Energy 0.119421 Eh
Thermal correction to Enthalpy 0.120365 Eh
Thermal correction to Gibbs Free Energy 0.078957 Eh
Sum of electronic and zero-point Energies -1227.684904 Eh
Sum of electronic and thermal Energies -1227.677453 Eh
Sum of electronic and thermal Enthalpies -1227.676509 Eh
Sum of electronic and thermal Free Energies -1227.717917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8955 -67.3061 -67.3031 0.0010 0.0022 0.0010

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