GENERAL INFO

Title: 000015122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8939
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: -1075.73743397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7526 -0.0113 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3592 -51.9026 -47.0513 -0.0005 -1.3480 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1075.73743459 Eh
Zero-point correction 0.089577 Eh
Thermal correction to Energy 0.096859 Eh
Thermal correction to Enthalpy 0.097803 Eh
Thermal correction to Gibbs Free Energy 0.056050 Eh
Sum of electronic and zero-point Energies -1075.647857 Eh
Sum of electronic and thermal Energies -1075.640576 Eh
Sum of electronic and thermal Enthalpies -1075.639631 Eh
Sum of electronic and thermal Free Energies -1075.681385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.7526 0.0001 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3380 -49.5552 -47.0724 -0.0005 -1.4340 -0.0007

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