GENERAL INFO

Title: 000055062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1153.01413125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0013 0.0007 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7140 -74.0109 -57.0674 3.8173 -0.4227 -0.5706

JOB |

Energies

Energy Value Units
SCF Done: -1153.01409731 Eh
Zero-point correction 0.120729 Eh
Thermal correction to Energy 0.130473 Eh
Thermal correction to Enthalpy 0.131418 Eh
Thermal correction to Gibbs Free Energy 0.084602 Eh
Sum of electronic and zero-point Energies -1152.893369 Eh
Sum of electronic and thermal Energies -1152.883624 Eh
Sum of electronic and thermal Enthalpies -1152.882680 Eh
Sum of electronic and thermal Free Energies -1152.929495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0011 0.0008 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9746 -71.7476 -57.0696 7.4523 -0.5727 0.1372

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