GENERAL INFO

Title: 000006565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 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: -1036.47905272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4184 -2.3594 1.1558 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7136 -42.0959 -43.4893 -1.2792 -3.1566 -0.2494

JOB |

Energies

Energy Value Units
SCF Done: -1036.47907490 Eh
Zero-point correction 0.060993 Eh
Thermal correction to Energy 0.066801 Eh
Thermal correction to Enthalpy 0.067746 Eh
Thermal correction to Gibbs Free Energy 0.030319 Eh
Sum of electronic and zero-point Energies -1036.418082 Eh
Sum of electronic and thermal Energies -1036.412274 Eh
Sum of electronic and thermal Enthalpies -1036.411329 Eh
Sum of electronic and thermal Free Energies -1036.448756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 2.5929 1.1975 2.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4658 -40.2123 -42.8419 -0.8821 2.5653 -0.1023

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