GENERAL INFO

Title: 000228515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O
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: -1381.60249724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6969 -1.7386 0.6286 5.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9847 -97.8490 -90.5038 1.7979 -0.7358 0.9416

JOB |

Energies

Energy Value Units
SCF Done: -1381.60253700 Eh
Zero-point correction 0.171055 Eh
Thermal correction to Energy 0.184391 Eh
Thermal correction to Enthalpy 0.185335 Eh
Thermal correction to Gibbs Free Energy 0.130151 Eh
Sum of electronic and zero-point Energies -1381.431482 Eh
Sum of electronic and thermal Energies -1381.418146 Eh
Sum of electronic and thermal Enthalpies -1381.417202 Eh
Sum of electronic and thermal Free Energies -1381.472386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3225 -2.6058 -0.0679 5.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9495 -95.9960 -90.7153 -5.7869 -0.2326 1.7851

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