GENERAL INFO

Title: 000095787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 5 O 1
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: -2720.43432120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1475 0.1624 1.6085 2.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4723 -122.1168 -121.9284 -0.2071 -3.9014 -1.4805

JOB |

Energies

Energy Value Units
SCF Done: -2720.43431392 Eh
Zero-point correction 0.113957 Eh
Thermal correction to Energy 0.129972 Eh
Thermal correction to Enthalpy 0.130916 Eh
Thermal correction to Gibbs Free Energy 0.067334 Eh
Sum of electronic and zero-point Energies -2720.320357 Eh
Sum of electronic and thermal Energies -2720.304342 Eh
Sum of electronic and thermal Enthalpies -2720.303397 Eh
Sum of electronic and thermal Free Energies -2720.366980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1300 -0.1261 1.6349 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6489 -122.1067 -121.8514 -0.1737 4.7120 1.5142

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