GENERAL INFO

Title: 000209168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123055
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: -3408.44152136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 1.2498 1.0825 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0777 -158.5201 -159.3517 2.9873 2.6509 2.9003

JOB |

Energies

Energy Value Units
SCF Done: -3408.44151621 Eh
Zero-point correction 0.155613 Eh
Thermal correction to Energy 0.176247 Eh
Thermal correction to Enthalpy 0.177191 Eh
Thermal correction to Gibbs Free Energy 0.103778 Eh
Sum of electronic and zero-point Energies -3408.285903 Eh
Sum of electronic and thermal Energies -3408.265270 Eh
Sum of electronic and thermal Enthalpies -3408.264325 Eh
Sum of electronic and thermal Free Energies -3408.337738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 -1.1366 1.1796 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8261 -159.2032 -158.6737 2.8226 -3.3625 -2.9265

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