GENERAL INFO

Title: 000012680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -2987.15291043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8224 -0.5805 -0.0415 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2726 -103.1781 -105.1319 -3.2294 -0.4814 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -2987.15280101 Eh
Zero-point correction 0.031152 Eh
Thermal correction to Energy 0.043797 Eh
Thermal correction to Enthalpy 0.044742 Eh
Thermal correction to Gibbs Free Energy -0.010454 Eh
Sum of electronic and zero-point Energies -2987.121649 Eh
Sum of electronic and thermal Energies -2987.109004 Eh
Sum of electronic and thermal Enthalpies -2987.108059 Eh
Sum of electronic and thermal Free Energies -2987.163255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 0.8068 -0.0768 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9234 -104.7845 -104.4869 3.3300 -1.1635 -0.9226

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