GENERAL INFO

Title: 000017357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 8
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: -4025.84276028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -1.6735 -1.5867 2.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5536 -158.1613 -153.4212 3.4900 -1.9352 -2.3364

JOB |

Energies

Energy Value Units
SCF Done: -4025.84270767 Eh
Zero-point correction 0.129539 Eh
Thermal correction to Energy 0.148068 Eh
Thermal correction to Enthalpy 0.149013 Eh
Thermal correction to Gibbs Free Energy 0.080703 Eh
Sum of electronic and zero-point Energies -4025.713169 Eh
Sum of electronic and thermal Energies -4025.694639 Eh
Sum of electronic and thermal Enthalpies -4025.693695 Eh
Sum of electronic and thermal Free Energies -4025.762005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.5228 -1.5184 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9400 -156.8324 -153.1499 1.0803 1.4348 2.5391

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