GENERAL INFO

Title: 000008315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 O 2
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: -1186.78341505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0579 1.2657 1.6540 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3053 -56.2874 -56.5230 -0.4905 -0.4482 -1.7099

JOB |

Energies

Energy Value Units
SCF Done: -1186.78339755 Eh
Zero-point correction 0.069136 Eh
Thermal correction to Energy 0.077442 Eh
Thermal correction to Enthalpy 0.078386 Eh
Thermal correction to Gibbs Free Energy 0.033492 Eh
Sum of electronic and zero-point Energies -1186.714262 Eh
Sum of electronic and thermal Energies -1186.705956 Eh
Sum of electronic and thermal Enthalpies -1186.705012 Eh
Sum of electronic and thermal Free Energies -1186.749905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9707 0.0611 -2.2040 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4277 -54.7234 -58.0824 -0.0715 0.8298 0.3344

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