GENERAL INFO

Title: 000022146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1343.58809498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9466 3.3088 -2.6972 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7818 -82.1486 -88.5813 1.6433 -1.6853 3.9299

JOB |

Energies

Energy Value Units
SCF Done: -1343.58808540 Eh
Zero-point correction 0.167063 Eh
Thermal correction to Energy 0.179691 Eh
Thermal correction to Enthalpy 0.180636 Eh
Thermal correction to Gibbs Free Energy 0.125791 Eh
Sum of electronic and zero-point Energies -1343.421023 Eh
Sum of electronic and thermal Energies -1343.408394 Eh
Sum of electronic and thermal Enthalpies -1343.407450 Eh
Sum of electronic and thermal Free Energies -1343.462294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3364 3.9488 2.1520 4.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0865 -81.3027 -86.8376 -2.3556 -0.5899 -3.2495

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