GENERAL INFO

Title: 000040479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3218.89445015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3768 -0.0007 -0.1112 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6567 -144.2068 -144.1219 0.0202 4.2882 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3218.89444246 Eh
Zero-point correction 0.119766 Eh
Thermal correction to Energy 0.135983 Eh
Thermal correction to Enthalpy 0.136928 Eh
Thermal correction to Gibbs Free Energy 0.073739 Eh
Sum of electronic and zero-point Energies -3218.774677 Eh
Sum of electronic and thermal Energies -3218.758459 Eh
Sum of electronic and thermal Enthalpies -3218.757515 Eh
Sum of electronic and thermal Free Energies -3218.820703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 -0.0103 0.1372 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5101 -144.2053 -143.9591 -0.2947 4.0300 -0.0199

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