GENERAL INFO

Title: 000011244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7370
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: -1036.47647727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6392 0.0003 -0.6569 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9772 -48.1008 -40.6244 -0.0004 -0.1414 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1036.47647109 Eh
Zero-point correction 0.060790 Eh
Thermal correction to Energy 0.066689 Eh
Thermal correction to Enthalpy 0.067633 Eh
Thermal correction to Gibbs Free Energy 0.030211 Eh
Sum of electronic and zero-point Energies -1036.415681 Eh
Sum of electronic and thermal Energies -1036.409783 Eh
Sum of electronic and thermal Enthalpies -1036.408838 Eh
Sum of electronic and thermal Free Energies -1036.446260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6513 0.0000 0.6065 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6719 -48.1009 -40.6136 0.0000 -0.1813 0.0000

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