GENERAL INFO

Title: 000018801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13276
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: -1075.73893393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 0.5122 1.8859 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9981 -46.7873 -49.7666 0.0721 3.3017 -1.6939

JOB |

Energies

Energy Value Units
SCF Done: -1075.73896320 Eh
Zero-point correction 0.088783 Eh
Thermal correction to Energy 0.096250 Eh
Thermal correction to Enthalpy 0.097194 Eh
Thermal correction to Gibbs Free Energy 0.055695 Eh
Sum of electronic and zero-point Energies -1075.650180 Eh
Sum of electronic and thermal Energies -1075.642713 Eh
Sum of electronic and thermal Enthalpies -1075.641769 Eh
Sum of electronic and thermal Free Energies -1075.683268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1606 0.1918 1.9394 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3157 -46.3056 -49.4995 0.5368 2.6451 -1.2853

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