GENERAL INFO

Title: 000013531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1993.24911867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 1.6809 -1.1467 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7616 -71.3762 -73.5895 -3.2204 1.5140 -2.0386

JOB |

Energies

Energy Value Units
SCF Done: -1993.24910227 Eh
Zero-point correction 0.046366 Eh
Thermal correction to Energy 0.055553 Eh
Thermal correction to Enthalpy 0.056497 Eh
Thermal correction to Gibbs Free Energy 0.009688 Eh
Sum of electronic and zero-point Energies -1993.202736 Eh
Sum of electronic and thermal Energies -1993.193549 Eh
Sum of electronic and thermal Enthalpies -1993.192605 Eh
Sum of electronic and thermal Free Energies -1993.239414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 -1.3516 1.5226 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0589 -72.1886 -71.7240 2.8620 -2.4155 -2.8422

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