GENERAL INFO

Title: 000189459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -3294.01668040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8165 0.0095 1.8762 2.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9384 -154.5437 -150.0700 0.0224 3.8957 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -3294.01668211 Eh
Zero-point correction 0.123306 Eh
Thermal correction to Energy 0.141508 Eh
Thermal correction to Enthalpy 0.142452 Eh
Thermal correction to Gibbs Free Energy 0.072822 Eh
Sum of electronic and zero-point Energies -3293.893376 Eh
Sum of electronic and thermal Energies -3293.875174 Eh
Sum of electronic and thermal Enthalpies -3293.874230 Eh
Sum of electronic and thermal Free Energies -3293.943860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 0.0014 -1.8972 2.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3495 -154.5434 -149.8428 -0.0054 3.8270 0.0001

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