GENERAL INFO

Title: 000010926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1076.95536107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8510 0.0147 1.8120 2.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7745 -53.8292 -49.4173 -0.0305 -2.4182 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1076.95534234 Eh
Zero-point correction 0.112177 Eh
Thermal correction to Energy 0.119916 Eh
Thermal correction to Enthalpy 0.120860 Eh
Thermal correction to Gibbs Free Energy 0.078925 Eh
Sum of electronic and zero-point Energies -1076.843165 Eh
Sum of electronic and thermal Energies -1076.835426 Eh
Sum of electronic and thermal Enthalpies -1076.834482 Eh
Sum of electronic and thermal Free Energies -1076.876417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9362 -0.0032 1.7205 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4914 -53.8292 -48.9270 -0.0027 -1.3777 -0.0016

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