GENERAL INFO

Title: 000251049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl4
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: -1995.71664026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 0.3801 2.0809 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7796 -81.2118 -69.4399 -0.1568 -0.1195 2.7964

JOB |

Energies

Energy Value Units
SCF Done: -1995.71667702 Eh
Zero-point correction 0.094245 Eh
Thermal correction to Energy 0.103970 Eh
Thermal correction to Enthalpy 0.104914 Eh
Thermal correction to Gibbs Free Energy 0.057311 Eh
Sum of electronic and zero-point Energies -1995.622432 Eh
Sum of electronic and thermal Energies -1995.612707 Eh
Sum of electronic and thermal Enthalpies -1995.611763 Eh
Sum of electronic and thermal Free Energies -1995.659366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.1243 2.1118 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7856 -81.7009 -68.5600 -0.0091 -0.0033 -1.3494

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