GENERAL INFO

Title: 000073928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 6 O 1
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: -3255.95009473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1206 1.5220 1.7418 3.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1536 -145.4554 -143.8666 4.6627 7.7069 3.1120

JOB |

Energies

Energy Value Units
SCF Done: -3255.95011123 Eh
Zero-point correction 0.117820 Eh
Thermal correction to Energy 0.135588 Eh
Thermal correction to Enthalpy 0.136532 Eh
Thermal correction to Gibbs Free Energy 0.069792 Eh
Sum of electronic and zero-point Energies -3255.832292 Eh
Sum of electronic and thermal Energies -3255.814523 Eh
Sum of electronic and thermal Enthalpies -3255.813579 Eh
Sum of electronic and thermal Free Energies -3255.880319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9165 1.6883 1.8230 3.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3371 -143.9579 -143.4496 5.6434 8.0127 4.3888

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