GENERAL INFO

Title: 000110944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88745
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: -1075.73565063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 -2.8507 -0.8944 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3280 -49.0168 -51.7301 -0.2248 4.1179 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -1075.73567598 Eh
Zero-point correction 0.088491 Eh
Thermal correction to Energy 0.095733 Eh
Thermal correction to Enthalpy 0.096677 Eh
Thermal correction to Gibbs Free Energy 0.056213 Eh
Sum of electronic and zero-point Energies -1075.647185 Eh
Sum of electronic and thermal Energies -1075.639943 Eh
Sum of electronic and thermal Enthalpies -1075.638999 Eh
Sum of electronic and thermal Free Energies -1075.679463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5989 1.3859 2.6667 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9073 -46.6646 -49.9439 2.7285 -2.5772 0.9858

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