GENERAL INFO

Title: 000007944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5697
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: -1230.59305098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0004 1.4597 1.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9085 -67.7546 -67.8127 12.7612 -0.0008 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1230.59303744 Eh
Zero-point correction 0.171141 Eh
Thermal correction to Energy 0.182903 Eh
Thermal correction to Enthalpy 0.183847 Eh
Thermal correction to Gibbs Free Energy 0.131182 Eh
Sum of electronic and zero-point Energies -1230.421896 Eh
Sum of electronic and thermal Energies -1230.410134 Eh
Sum of electronic and thermal Enthalpies -1230.409190 Eh
Sum of electronic and thermal Free Energies -1230.461856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0002 1.4595 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5854 -63.0773 -68.0692 9.9075 -0.0003 0.0004

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