GENERAL INFO

Title: 000109008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1382.81767567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7582 -1.6582 0.0005 3.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2916 -97.4814 -93.6420 8.4524 -0.0016 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1382.81760800 Eh
Zero-point correction 0.193418 Eh
Thermal correction to Energy 0.207778 Eh
Thermal correction to Enthalpy 0.208722 Eh
Thermal correction to Gibbs Free Energy 0.152662 Eh
Sum of electronic and zero-point Energies -1382.624190 Eh
Sum of electronic and thermal Energies -1382.609830 Eh
Sum of electronic and thermal Enthalpies -1382.608886 Eh
Sum of electronic and thermal Free Energies -1382.664946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3483 -2.1997 -0.0005 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0359 -92.8588 -93.6416 -12.6820 -0.0024 -0.0004

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