GENERAL INFO

Title: 000225974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2
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: -1381.41901869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9588 0.0005 0.0000 2.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0038 -84.6215 -102.3444 -0.0012 -0.0013 7.6888

JOB |

Energies

Energy Value Units
SCF Done: -1381.41898854 Eh
Zero-point correction 0.161022 Eh
Thermal correction to Energy 0.171952 Eh
Thermal correction to Enthalpy 0.172896 Eh
Thermal correction to Gibbs Free Energy 0.123121 Eh
Sum of electronic and zero-point Energies -1381.257966 Eh
Sum of electronic and thermal Energies -1381.247037 Eh
Sum of electronic and thermal Enthalpies -1381.246092 Eh
Sum of electronic and thermal Free Energies -1381.295867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9591 0.0000 0.0000 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2985 -88.1721 -98.7938 0.0000 0.0000 -10.4621

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