GENERAL INFO

Title: 000033725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 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: -2991.78523038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 -1.6076 1.0584 1.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7780 -117.8532 -108.6739 0.7350 -0.9840 -0.4410

JOB |

Energies

Energy Value Units
SCF Done: -2991.78523050 Eh
Zero-point correction 0.110557 Eh
Thermal correction to Energy 0.123642 Eh
Thermal correction to Enthalpy 0.124586 Eh
Thermal correction to Gibbs Free Energy 0.069218 Eh
Sum of electronic and zero-point Energies -2991.674674 Eh
Sum of electronic and thermal Energies -2991.661589 Eh
Sum of electronic and thermal Enthalpies -2991.660645 Eh
Sum of electronic and thermal Free Energies -2991.716012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 -1.6053 -1.0662 1.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8108 -117.6113 -108.5686 -0.5577 -0.9511 0.5630

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