GENERAL INFO

Title: 000037035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23443
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: -3218.89362006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 -0.1771 -2.3171 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4007 -144.4433 -140.1952 4.0540 -5.6320 -0.9206

JOB |

Energies

Energy Value Units
SCF Done: -3218.89364602 Eh
Zero-point correction 0.119956 Eh
Thermal correction to Energy 0.137000 Eh
Thermal correction to Enthalpy 0.137944 Eh
Thermal correction to Gibbs Free Energy 0.072010 Eh
Sum of electronic and zero-point Energies -3218.773690 Eh
Sum of electronic and thermal Energies -3218.756646 Eh
Sum of electronic and thermal Enthalpies -3218.755702 Eh
Sum of electronic and thermal Free Energies -3218.821636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3306 1.4214 -1.8196 2.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1037 -140.5214 -142.5222 5.8845 -0.7847 -2.9007

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