GENERAL INFO

Title: 000074954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1268.42286618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5005 -1.4557 -0.0004 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6975 -75.8780 -82.0487 2.2576 0.0006 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1268.42287579 Eh
Zero-point correction 0.162439 Eh
Thermal correction to Energy 0.173837 Eh
Thermal correction to Enthalpy 0.174781 Eh
Thermal correction to Gibbs Free Energy 0.124092 Eh
Sum of electronic and zero-point Energies -1268.260437 Eh
Sum of electronic and thermal Energies -1268.249039 Eh
Sum of electronic and thermal Enthalpies -1268.248095 Eh
Sum of electronic and thermal Free Energies -1268.298784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5583 -1.3067 0.0000 3.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6610 -75.2406 -82.0487 -0.7908 0.0000 0.0002

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