GENERAL INFO

Title: 000185600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1112.85288917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7175 -1.3701 -0.1773 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9955 -54.2959 -46.6377 1.1001 -8.5892 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1112.85289157 Eh
Zero-point correction 0.089036 Eh
Thermal correction to Energy 0.096254 Eh
Thermal correction to Enthalpy 0.097198 Eh
Thermal correction to Gibbs Free Energy 0.056243 Eh
Sum of electronic and zero-point Energies -1112.763856 Eh
Sum of electronic and thermal Energies -1112.756638 Eh
Sum of electronic and thermal Enthalpies -1112.755693 Eh
Sum of electronic and thermal Free Energies -1112.796649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4681 1.4551 0.2933 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5961 -52.5801 -44.9483 -2.3524 7.0274 -2.6897

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