GENERAL INFO

Title: 000011245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7369
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: -1036.47429829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2503 -0.9253 0.0001 2.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0681 -42.7405 -44.8383 -0.7129 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1036.47432163 Eh
Zero-point correction 0.060312 Eh
Thermal correction to Energy 0.066392 Eh
Thermal correction to Enthalpy 0.067336 Eh
Thermal correction to Gibbs Free Energy 0.029738 Eh
Sum of electronic and zero-point Energies -1036.414010 Eh
Sum of electronic and thermal Energies -1036.407930 Eh
Sum of electronic and thermal Enthalpies -1036.406986 Eh
Sum of electronic and thermal Free Energies -1036.444584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0031 -1.3810 0.0000 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1230 -41.8126 -44.8383 1.6624 -0.0003 0.0001

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