GENERAL INFO

Title: 000069029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -3063.26703430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.6650 0.0000 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3667 -124.6222 -113.0582 0.0033 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3063.26703430 Eh
Zero-point correction 0.043821 Eh
Thermal correction to Energy 0.057126 Eh
Thermal correction to Enthalpy 0.058070 Eh
Thermal correction to Gibbs Free Energy 0.001820 Eh
Sum of electronic and zero-point Energies -3063.223213 Eh
Sum of electronic and thermal Energies -3063.209909 Eh
Sum of electronic and thermal Enthalpies -3063.208965 Eh
Sum of electronic and thermal Free Energies -3063.265214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6650 0.0000 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3667 -125.5042 -113.0582 0.0000 0.0003 -0.0003

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