GENERAL INFO

Title: 000033724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21671
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: -2991.77320768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3067 -3.4899 2.1319 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3939 -110.0172 -109.3256 -0.6950 0.0357 -0.9210

JOB |

Energies

Energy Value Units
SCF Done: -2991.77322128 Eh
Zero-point correction 0.109932 Eh
Thermal correction to Energy 0.122920 Eh
Thermal correction to Enthalpy 0.123864 Eh
Thermal correction to Gibbs Free Energy 0.069578 Eh
Sum of electronic and zero-point Energies -2991.663290 Eh
Sum of electronic and thermal Energies -2991.650302 Eh
Sum of electronic and thermal Enthalpies -2991.649357 Eh
Sum of electronic and thermal Free Energies -2991.703644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2763 -3.3220 -2.3882 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4035 -108.8668 -108.7269 0.6245 0.1091 1.6406

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