GENERAL INFO

Title: 000006671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2108.67021185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0876 0.5135 -0.0002 4.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7110 -88.0498 -94.9822 -3.7683 -0.0008 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2108.67020895 Eh
Zero-point correction 0.088785 Eh
Thermal correction to Energy 0.099480 Eh
Thermal correction to Enthalpy 0.100424 Eh
Thermal correction to Gibbs Free Energy 0.050532 Eh
Sum of electronic and zero-point Energies -2108.581424 Eh
Sum of electronic and thermal Energies -2108.570729 Eh
Sum of electronic and thermal Enthalpies -2108.569785 Eh
Sum of electronic and thermal Free Energies -2108.619677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5510 2.0891 -0.0002 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6702 -84.0093 -94.9830 -4.6045 -0.0001 0.0014

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