GENERAL INFO

Title: 000003598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 2
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: -3408.44116054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7910 -2.7399 0.5790 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7411 -162.9367 -162.9307 8.2173 1.2397 -6.0265

JOB |

Energies

Energy Value Units
SCF Done: -3408.44117130 Eh
Zero-point correction 0.156391 Eh
Thermal correction to Energy 0.176550 Eh
Thermal correction to Enthalpy 0.177494 Eh
Thermal correction to Gibbs Free Energy 0.105761 Eh
Sum of electronic and zero-point Energies -3408.284780 Eh
Sum of electronic and thermal Energies -3408.264622 Eh
Sum of electronic and thermal Enthalpies -3408.263677 Eh
Sum of electronic and thermal Free Energies -3408.335410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 2.6999 0.6357 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9422 -162.2798 -162.8303 8.6300 -1.3407 5.9187

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