GENERAL INFO

Title: 000115272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1075.73549632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5118 0.0021 0.5851 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9574 -54.3811 -46.2628 0.0005 -0.4384 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1075.73545034 Eh
Zero-point correction 0.088374 Eh
Thermal correction to Energy 0.095764 Eh
Thermal correction to Enthalpy 0.096708 Eh
Thermal correction to Gibbs Free Energy 0.055813 Eh
Sum of electronic and zero-point Energies -1075.647077 Eh
Sum of electronic and thermal Energies -1075.639687 Eh
Sum of electronic and thermal Enthalpies -1075.638742 Eh
Sum of electronic and thermal Free Energies -1075.679638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4907 0.0000 -0.6700 2.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8386 -54.3811 -46.2456 -0.0002 0.2189 0.0012

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