GENERAL INFO

Title: 000018636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Cl 8 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: -4286.69040955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0738 -182.4600 -178.0383 -0.0007 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -4286.69040955 Eh
Zero-point correction 0.086920 Eh
Thermal correction to Energy 0.107658 Eh
Thermal correction to Enthalpy 0.108602 Eh
Thermal correction to Gibbs Free Energy 0.034533 Eh
Sum of electronic and zero-point Energies -4286.603490 Eh
Sum of electronic and thermal Energies -4286.582752 Eh
Sum of electronic and thermal Enthalpies -4286.581808 Eh
Sum of electronic and thermal Free Energies -4286.655877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0739 -182.4600 -178.0383 0.0007 0.0003 -0.0001

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