GENERAL INFO

Title: 000037249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23277
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: -3218.89657878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4933 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5812 -148.2391 -148.6443 -0.0439 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3218.89657710 Eh
Zero-point correction 0.119839 Eh
Thermal correction to Energy 0.136962 Eh
Thermal correction to Enthalpy 0.137906 Eh
Thermal correction to Gibbs Free Energy 0.071624 Eh
Sum of electronic and zero-point Energies -3218.776738 Eh
Sum of electronic and thermal Energies -3218.759616 Eh
Sum of electronic and thermal Enthalpies -3218.758671 Eh
Sum of electronic and thermal Free Energies -3218.824953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4933 0.0000 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5809 -148.1451 -148.2392 0.0000 0.0075 0.0000

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