GENERAL INFO

Title: 000042140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -3292.84437600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 -0.3449 0.0000 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2463 -147.0144 -149.6610 3.3125 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3292.84438262 Eh
Zero-point correction 0.103105 Eh
Thermal correction to Energy 0.119888 Eh
Thermal correction to Enthalpy 0.120832 Eh
Thermal correction to Gibbs Free Energy 0.056716 Eh
Sum of electronic and zero-point Energies -3292.741277 Eh
Sum of electronic and thermal Energies -3292.724495 Eh
Sum of electronic and thermal Enthalpies -3292.723551 Eh
Sum of electronic and thermal Free Energies -3292.787666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 -0.3710 0.0000 0.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4130 -146.6949 -149.6607 -2.9339 0.0000 0.0002

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