GENERAL INFO

Title: 000102906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1074.50271482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.5128 0.0000 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8867 -47.7400 -47.0944 -0.0008 2.5534 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1074.50272375 Eh
Zero-point correction 0.066840 Eh
Thermal correction to Energy 0.072887 Eh
Thermal correction to Enthalpy 0.073831 Eh
Thermal correction to Gibbs Free Energy 0.035762 Eh
Sum of electronic and zero-point Energies -1074.435883 Eh
Sum of electronic and thermal Energies -1074.429837 Eh
Sum of electronic and thermal Enthalpies -1074.428893 Eh
Sum of electronic and thermal Free Energies -1074.466962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5128 0.0000 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0675 -46.0874 -46.9131 0.0000 -2.2120 0.0000

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