GENERAL INFO

Title: 000092412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2834.64479518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -0.1557 2.2240 2.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4059 -136.4689 -135.6478 -9.2445 -3.4498 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -2834.64478975 Eh
Zero-point correction 0.133229 Eh
Thermal correction to Energy 0.149990 Eh
Thermal correction to Enthalpy 0.150934 Eh
Thermal correction to Gibbs Free Energy 0.085056 Eh
Sum of electronic and zero-point Energies -2834.511561 Eh
Sum of electronic and thermal Energies -2834.494800 Eh
Sum of electronic and thermal Enthalpies -2834.493855 Eh
Sum of electronic and thermal Free Energies -2834.559734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8320 -0.2707 -2.2074 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7157 -134.9782 -135.1079 7.3708 -4.5574 -0.5193

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