GENERAL INFO

Title: 000035876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Cl 10 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: -5131.49010173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0002 0.3377 0.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4383 -198.4742 -200.1016 -0.0971 -0.0017 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -5131.49009750 Eh
Zero-point correction 0.084994 Eh
Thermal correction to Energy 0.108356 Eh
Thermal correction to Enthalpy 0.109301 Eh
Thermal correction to Gibbs Free Energy 0.028015 Eh
Sum of electronic and zero-point Energies -5131.405103 Eh
Sum of electronic and thermal Energies -5131.381741 Eh
Sum of electronic and thermal Enthalpies -5131.380797 Eh
Sum of electronic and thermal Free Energies -5131.462083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0002 -0.3377 0.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4411 -198.4712 -200.1486 0.0662 -0.0017 -0.0021

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