GENERAL INFO

Title: 000252937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl4
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: -2189.55107690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6835 1.2004 -0.5155 2.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7654 -109.5349 -105.9231 -0.4036 1.7204 -1.7683

JOB |

Energies

Energy Value Units
SCF Done: -2189.55110809 Eh
Zero-point correction 0.189447 Eh
Thermal correction to Energy 0.203748 Eh
Thermal correction to Enthalpy 0.204692 Eh
Thermal correction to Gibbs Free Energy 0.146075 Eh
Sum of electronic and zero-point Energies -2189.361662 Eh
Sum of electronic and thermal Energies -2189.347360 Eh
Sum of electronic and thermal Enthalpies -2189.346416 Eh
Sum of electronic and thermal Free Energies -2189.405033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5573 -1.3480 -0.7427 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4457 -109.9798 -105.2953 0.9413 -1.2198 0.8666

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