GENERAL INFO

Title: 000000727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2362
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: -2991.78809326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.4618 -0.0001 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2652 -115.3001 -112.2788 0.0004 -1.6428 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2991.78810192 Eh
Zero-point correction 0.111136 Eh
Thermal correction to Energy 0.124155 Eh
Thermal correction to Enthalpy 0.125099 Eh
Thermal correction to Gibbs Free Energy 0.069664 Eh
Sum of electronic and zero-point Energies -2991.676966 Eh
Sum of electronic and thermal Energies -2991.663947 Eh
Sum of electronic and thermal Enthalpies -2991.663003 Eh
Sum of electronic and thermal Free Energies -2991.718437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4618 0.0000 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3081 -114.8876 -112.2361 0.0000 -1.4923 0.0000

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