GENERAL INFO

Title: 000038017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25176
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: -3218.89210159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3784 -1.5416 2.1967 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5510 -146.5925 -140.5524 -7.4738 -4.3389 0.2248

JOB |

Energies

Energy Value Units
SCF Done: -3218.89205250 Eh
Zero-point correction 0.119918 Eh
Thermal correction to Energy 0.136996 Eh
Thermal correction to Enthalpy 0.137940 Eh
Thermal correction to Gibbs Free Energy 0.071773 Eh
Sum of electronic and zero-point Energies -3218.772134 Eh
Sum of electronic and thermal Energies -3218.755057 Eh
Sum of electronic and thermal Enthalpies -3218.754113 Eh
Sum of electronic and thermal Free Energies -3218.820279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 1.6916 -2.1272 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9663 -145.1586 -139.5679 8.3904 3.5103 0.1549

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