GENERAL INFO

Title: 000037250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23289
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: -3218.89276638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 1.0839 -1.5382 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4775 -146.5045 -140.0481 -1.1348 1.2496 -1.1840

JOB |

Energies

Energy Value Units
SCF Done: -3218.89274649 Eh
Zero-point correction 0.119949 Eh
Thermal correction to Energy 0.137011 Eh
Thermal correction to Enthalpy 0.137955 Eh
Thermal correction to Gibbs Free Energy 0.072010 Eh
Sum of electronic and zero-point Energies -3218.772798 Eh
Sum of electronic and thermal Energies -3218.755736 Eh
Sum of electronic and thermal Enthalpies -3218.754792 Eh
Sum of electronic and thermal Free Energies -3218.820736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3392 1.4756 -1.2160 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8301 -144.9082 -140.9034 -1.9034 1.0342 -3.0654

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