GENERAL INFO

Title: 000007254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1189.92478585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2334 2.0495 -0.0002 2.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3299 -61.8707 -69.1071 2.1086 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1189.92475735 Eh
Zero-point correction 0.106708 Eh
Thermal correction to Energy 0.115336 Eh
Thermal correction to Enthalpy 0.116280 Eh
Thermal correction to Gibbs Free Energy 0.072398 Eh
Sum of electronic and zero-point Energies -1189.818049 Eh
Sum of electronic and thermal Energies -1189.809421 Eh
Sum of electronic and thermal Enthalpies -1189.808477 Eh
Sum of electronic and thermal Free Energies -1189.852359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0705 2.1389 0.0002 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4264 -60.3677 -69.1066 -2.0788 -0.0005 0.0004

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