GENERAL INFO

Title: 000012971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10390
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: -1075.73489769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 -0.7540 -0.1356 0.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3563 -50.5806 -47.1035 -6.9396 0.3279 -0.4399

JOB |

Energies

Energy Value Units
SCF Done: -1075.73486803 Eh
Zero-point correction 0.089004 Eh
Thermal correction to Energy 0.096325 Eh
Thermal correction to Enthalpy 0.097269 Eh
Thermal correction to Gibbs Free Energy 0.056170 Eh
Sum of electronic and zero-point Energies -1075.645864 Eh
Sum of electronic and thermal Energies -1075.638543 Eh
Sum of electronic and thermal Enthalpies -1075.637599 Eh
Sum of electronic and thermal Free Energies -1075.678698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 0.8862 0.1318 0.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6171 -45.8071 -47.0910 2.3645 -0.1919 -0.4603

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