GENERAL INFO

Title: 000040473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25977
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: -3218.89318125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7120 -1.1140 -2.4504 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8576 -148.6246 -140.4451 0.3024 4.2484 0.4641

JOB |

Energies

Energy Value Units
SCF Done: -3218.89317232 Eh
Zero-point correction 0.119937 Eh
Thermal correction to Energy 0.137016 Eh
Thermal correction to Enthalpy 0.137960 Eh
Thermal correction to Gibbs Free Energy 0.071706 Eh
Sum of electronic and zero-point Energies -3218.773235 Eh
Sum of electronic and thermal Energies -3218.756156 Eh
Sum of electronic and thermal Enthalpies -3218.755212 Eh
Sum of electronic and thermal Free Energies -3218.821467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.8263 -1.9487 2.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9563 -146.7469 -140.7716 1.2658 -3.4492 -3.6119

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