GENERAL INFO

Title: 000029575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 2
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: -3367.95486587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2811 0.0000 2.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6103 -151.8618 -154.9870 0.0006 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3367.95486587 Eh
Zero-point correction 0.105813 Eh
Thermal correction to Energy 0.123868 Eh
Thermal correction to Enthalpy 0.124812 Eh
Thermal correction to Gibbs Free Energy 0.057407 Eh
Sum of electronic and zero-point Energies -3367.849053 Eh
Sum of electronic and thermal Energies -3367.830998 Eh
Sum of electronic and thermal Enthalpies -3367.830054 Eh
Sum of electronic and thermal Free Energies -3367.897459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.2811 0.0000 2.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6103 -150.8622 -154.9870 0.0008 -0.0002 0.0000

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