GENERAL INFO

Title: 000013202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1154.27885894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.3872 -0.0001 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0407 -62.5695 -61.0794 -0.0030 4.4736 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1154.27889987 Eh
Zero-point correction 0.149132 Eh
Thermal correction to Energy 0.157240 Eh
Thermal correction to Enthalpy 0.158184 Eh
Thermal correction to Gibbs Free Energy 0.115790 Eh
Sum of electronic and zero-point Energies -1154.129768 Eh
Sum of electronic and thermal Energies -1154.121660 Eh
Sum of electronic and thermal Enthalpies -1154.120715 Eh
Sum of electronic and thermal Free Energies -1154.163110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3873 0.0000 1.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6187 -61.9411 -59.5013 0.0000 1.8396 0.0000

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