GENERAL INFO

Title: 000006564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3545
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: -1037.70757219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5678 -2.2683 -2.3813 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5434 -45.2793 -42.2765 2.2391 -1.4722 -0.1621

JOB |

Energies

Energy Value Units
SCF Done: -1037.70756611 Eh
Zero-point correction 0.084398 Eh
Thermal correction to Energy 0.090671 Eh
Thermal correction to Enthalpy 0.091615 Eh
Thermal correction to Gibbs Free Energy 0.053471 Eh
Sum of electronic and zero-point Energies -1037.623168 Eh
Sum of electronic and thermal Energies -1037.616895 Eh
Sum of electronic and thermal Enthalpies -1037.615951 Eh
Sum of electronic and thermal Free Energies -1037.654095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1939 2.4960 2.2067 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5623 -43.4458 -41.5448 -1.2776 0.7331 0.2881

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