GENERAL INFO

Title: 000091680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58927
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: -3218.89079583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7431 1.0255 -2.8451 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2522 -145.5175 -140.6006 4.4637 8.4556 0.4299

JOB |

Energies

Energy Value Units
SCF Done: -3218.89076646 Eh
Zero-point correction 0.119892 Eh
Thermal correction to Energy 0.136980 Eh
Thermal correction to Enthalpy 0.137924 Eh
Thermal correction to Gibbs Free Energy 0.071708 Eh
Sum of electronic and zero-point Energies -3218.770874 Eh
Sum of electronic and thermal Energies -3218.753786 Eh
Sum of electronic and thermal Enthalpies -3218.752842 Eh
Sum of electronic and thermal Free Energies -3218.819058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 1.0436 2.8746 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5299 -145.0162 -138.0849 -4.1788 9.0237 -0.4918

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