GENERAL INFO

Title: 000012305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6469
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: -1186.79344609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4195 -2.3881 -1.7314 3.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6791 -54.9126 -53.6462 -6.5793 -1.9346 2.1546

JOB |

Energies

Energy Value Units
SCF Done: -1186.79345070 Eh
Zero-point correction 0.069880 Eh
Thermal correction to Energy 0.077745 Eh
Thermal correction to Enthalpy 0.078689 Eh
Thermal correction to Gibbs Free Energy 0.034810 Eh
Sum of electronic and zero-point Energies -1186.723571 Eh
Sum of electronic and thermal Energies -1186.715706 Eh
Sum of electronic and thermal Enthalpies -1186.714762 Eh
Sum of electronic and thermal Free Energies -1186.758641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3732 2.2391 1.9770 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6671 -54.4932 -53.0859 7.0111 1.5608 3.2479

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