GENERAL INFO

Title: 000006573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1037.70433707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 0.0002 1.7779 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3886 -47.4298 -42.9285 0.0003 0.9134 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1037.70432782 Eh
Zero-point correction 0.084248 Eh
Thermal correction to Energy 0.090525 Eh
Thermal correction to Enthalpy 0.091470 Eh
Thermal correction to Gibbs Free Energy 0.053465 Eh
Sum of electronic and zero-point Energies -1037.620080 Eh
Sum of electronic and thermal Energies -1037.613802 Eh
Sum of electronic and thermal Enthalpies -1037.612858 Eh
Sum of electronic and thermal Free Energies -1037.650863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.9357 1.6822 2.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4299 -44.3452 -42.5465 0.0021 -0.0001 -0.1234

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