GENERAL INFO

Title: 000019146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 4
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: -1994.48846698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0376 -1.1568 2.1197 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9788 -75.4400 -71.7852 5.2656 -0.1016 1.3696

JOB |

Energies

Energy Value Units
SCF Done: -1994.48846597 Eh
Zero-point correction 0.070691 Eh
Thermal correction to Energy 0.080194 Eh
Thermal correction to Enthalpy 0.081138 Eh
Thermal correction to Gibbs Free Energy 0.032884 Eh
Sum of electronic and zero-point Energies -1994.417775 Eh
Sum of electronic and thermal Energies -1994.408272 Eh
Sum of electronic and thermal Enthalpies -1994.407328 Eh
Sum of electronic and thermal Free Energies -1994.455582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9518 -1.0964 -2.1907 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2424 -74.6083 -71.3038 -5.0040 -0.7550 -1.1708

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