GENERAL INFO

Title: 000038307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 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: -1230.61398058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0002 0.6001 0.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8799 -74.1841 -68.4890 -9.6327 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1230.61394563 Eh
Zero-point correction 0.169863 Eh
Thermal correction to Energy 0.181564 Eh
Thermal correction to Enthalpy 0.182508 Eh
Thermal correction to Gibbs Free Energy 0.133212 Eh
Sum of electronic and zero-point Energies -1230.444083 Eh
Sum of electronic and thermal Energies -1230.432381 Eh
Sum of electronic and thermal Enthalpies -1230.431437 Eh
Sum of electronic and thermal Free Energies -1230.480734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 0.6006 0.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0222 -67.0405 -68.4369 -9.6925 -0.0002 -0.0006

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