GENERAL INFO

Title: 000008370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 6
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: -2988.14874892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2916 -109.2868 -109.1654 -0.0014 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2988.14876376 Eh
Zero-point correction 0.041155 Eh
Thermal correction to Energy 0.053145 Eh
Thermal correction to Enthalpy 0.054089 Eh
Thermal correction to Gibbs Free Energy 0.000853 Eh
Sum of electronic and zero-point Energies -2988.107609 Eh
Sum of electronic and thermal Energies -2988.095619 Eh
Sum of electronic and thermal Enthalpies -2988.094675 Eh
Sum of electronic and thermal Free Energies -2988.147911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2882 -109.2896 -109.1654 -0.0006 0.0003 -0.0001

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