GENERAL INFO

Title: 000026706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1268.59359668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3355 -1.5882 0.6684 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0200 -74.0296 -76.0915 -1.8269 6.1049 0.5971

JOB |

Energies

Energy Value Units
SCF Done: -1268.59359746 Eh
Zero-point correction 0.175716 Eh
Thermal correction to Energy 0.187971 Eh
Thermal correction to Enthalpy 0.188916 Eh
Thermal correction to Gibbs Free Energy 0.135796 Eh
Sum of electronic and zero-point Energies -1268.417881 Eh
Sum of electronic and thermal Energies -1268.405626 Eh
Sum of electronic and thermal Enthalpies -1268.404682 Eh
Sum of electronic and thermal Free Energies -1268.457801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 -1.6264 0.5638 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0371 -73.9504 -74.7765 -1.1996 5.6424 0.2695

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