GENERAL INFO

Title: 000209920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 6
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: -3184.38712035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -0.4847 1.4107 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6867 -144.8109 -143.3852 -0.3010 1.2447 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -3184.38706063 Eh
Zero-point correction 0.184116 Eh
Thermal correction to Energy 0.200898 Eh
Thermal correction to Enthalpy 0.201843 Eh
Thermal correction to Gibbs Free Energy 0.139468 Eh
Sum of electronic and zero-point Energies -3184.202944 Eh
Sum of electronic and thermal Energies -3184.186162 Eh
Sum of electronic and thermal Enthalpies -3184.185218 Eh
Sum of electronic and thermal Free Energies -3184.247592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7625 0.7110 -2.0612 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7788 -144.7477 -143.1012 -0.7363 0.9009 -0.2655

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