GENERAL INFO

Title: 000091635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -3218.88482244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8405 -0.0009 1.6978 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3310 -148.9729 -140.9363 0.0017 -2.6974 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -3218.88481240 Eh
Zero-point correction 0.120077 Eh
Thermal correction to Energy 0.137136 Eh
Thermal correction to Enthalpy 0.138081 Eh
Thermal correction to Gibbs Free Energy 0.072158 Eh
Sum of electronic and zero-point Energies -3218.764735 Eh
Sum of electronic and thermal Energies -3218.747676 Eh
Sum of electronic and thermal Enthalpies -3218.746732 Eh
Sum of electronic and thermal Free Energies -3218.812655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7702 0.0003 -1.8099 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9338 -148.9728 -140.1940 -0.0010 4.3217 -0.0010

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