GENERAL INFO

Title: 000074742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41952
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: -3408.44398398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6226 -1.1422 1.7481 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6486 -166.9796 -160.6777 8.7086 -3.4823 -0.7565

JOB |

Energies

Energy Value Units
SCF Done: -3408.44397301 Eh
Zero-point correction 0.156498 Eh
Thermal correction to Energy 0.176621 Eh
Thermal correction to Enthalpy 0.177565 Eh
Thermal correction to Gibbs Free Energy 0.105191 Eh
Sum of electronic and zero-point Energies -3408.287475 Eh
Sum of electronic and thermal Energies -3408.267352 Eh
Sum of electronic and thermal Enthalpies -3408.266408 Eh
Sum of electronic and thermal Free Energies -3408.338782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4756 1.2244 1.8992 3.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8239 -165.4758 -159.8050 8.3644 3.7989 1.3293

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