GENERAL INFO

Title: 000063080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44035
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: -3218.89474925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 -0.9437 -1.4980 1.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1891 -145.6630 -139.8172 -4.2182 0.6564 0.1354

JOB |

Energies

Energy Value Units
SCF Done: -3218.89472900 Eh
Zero-point correction 0.119743 Eh
Thermal correction to Energy 0.136892 Eh
Thermal correction to Enthalpy 0.137836 Eh
Thermal correction to Gibbs Free Energy 0.071320 Eh
Sum of electronic and zero-point Energies -3218.774986 Eh
Sum of electronic and thermal Energies -3218.757837 Eh
Sum of electronic and thermal Enthalpies -3218.756893 Eh
Sum of electronic and thermal Free Energies -3218.823409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 0.9345 -1.5020 1.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4262 -145.2489 -139.4862 -3.9334 -0.8344 -0.2799

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