GENERAL INFO

Title: 000026716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1995.71383550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9082 -78.4788 -71.3698 0.0004 -5.2433 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1995.71387557 Eh
Zero-point correction 0.091868 Eh
Thermal correction to Energy 0.101899 Eh
Thermal correction to Enthalpy 0.102843 Eh
Thermal correction to Gibbs Free Energy 0.056203 Eh
Sum of electronic and zero-point Energies -1995.622008 Eh
Sum of electronic and thermal Energies -1995.611977 Eh
Sum of electronic and thermal Enthalpies -1995.611033 Eh
Sum of electronic and thermal Free Energies -1995.657672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1258 -78.4792 -69.1531 0.0000 2.8415 0.0000

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