GENERAL INFO

Title: 000043004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29552
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: -3218.89544469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5957 -0.0193 -2.3224 2.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8892 -144.2834 -140.5877 0.0325 3.8655 0.0335

JOB |

Energies

Energy Value Units
SCF Done: -3218.89543646 Eh
Zero-point correction 0.119759 Eh
Thermal correction to Energy 0.136893 Eh
Thermal correction to Enthalpy 0.137837 Eh
Thermal correction to Gibbs Free Energy 0.071388 Eh
Sum of electronic and zero-point Energies -3218.775678 Eh
Sum of electronic and thermal Energies -3218.758544 Eh
Sum of electronic and thermal Enthalpies -3218.757599 Eh
Sum of electronic and thermal Free Energies -3218.824048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 0.0093 -2.2845 2.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6177 -144.2834 -139.5810 0.0127 -3.0582 -0.0223

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