GENERAL INFO

Title: 000183884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113062
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: -3408.38619161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7767 -0.9394 -1.4831 1.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5368 -160.0862 -155.8297 -0.4092 8.9122 -7.2183

JOB |

Energies

Energy Value Units
SCF Done: -3408.38616774 Eh
Zero-point correction 0.154592 Eh
Thermal correction to Energy 0.175771 Eh
Thermal correction to Enthalpy 0.176716 Eh
Thermal correction to Gibbs Free Energy 0.100473 Eh
Sum of electronic and zero-point Energies -3408.231576 Eh
Sum of electronic and thermal Energies -3408.210396 Eh
Sum of electronic and thermal Enthalpies -3408.209452 Eh
Sum of electronic and thermal Free Energies -3408.285695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7291 1.0792 1.4099 1.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2547 -161.9037 -152.2193 -2.4426 -7.3197 -6.4957

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