GENERAL INFO

Title: 000010793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6374
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: -1111.63140350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.8092 -0.0202 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6980 -48.5977 -47.0346 0.0008 -0.0050 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1111.63140351 Eh
Zero-point correction 0.064650 Eh
Thermal correction to Energy 0.070890 Eh
Thermal correction to Enthalpy 0.071834 Eh
Thermal correction to Gibbs Free Energy 0.032542 Eh
Sum of electronic and zero-point Energies -1111.566754 Eh
Sum of electronic and thermal Energies -1111.560514 Eh
Sum of electronic and thermal Enthalpies -1111.559570 Eh
Sum of electronic and thermal Free Energies -1111.598861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8093 0.0049 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6980 -48.4491 -47.0346 0.0000 0.0032 0.0129

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