GENERAL INFO

Title: 000145670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1111.59309778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 -2.0194 0.2544 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7942 -52.6097 -46.1293 -4.8685 1.6432 1.5724

JOB |

Energies

Energy Value Units
SCF Done: -1111.59307350 Eh
Zero-point correction 0.065369 Eh
Thermal correction to Energy 0.071873 Eh
Thermal correction to Enthalpy 0.072817 Eh
Thermal correction to Gibbs Free Energy 0.033606 Eh
Sum of electronic and zero-point Energies -1111.527704 Eh
Sum of electronic and thermal Energies -1111.521200 Eh
Sum of electronic and thermal Enthalpies -1111.520256 Eh
Sum of electronic and thermal Free Energies -1111.559467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5093 2.0895 -0.1121 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6124 -52.4328 -45.8579 -6.1456 -0.9624 -0.7559

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