GENERAL INFO

Title: 000037807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52403533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6506 0.2145 0.3114 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7996 -134.0341 -132.8274 -0.6342 -7.4205 -0.8440

JOB |

Energies

Energy Value Units
SCF Done: -2759.52401982 Eh
Zero-point correction 0.129457 Eh
Thermal correction to Energy 0.145254 Eh
Thermal correction to Enthalpy 0.146198 Eh
Thermal correction to Gibbs Free Energy 0.083350 Eh
Sum of electronic and zero-point Energies -2759.394563 Eh
Sum of electronic and thermal Energies -2759.378766 Eh
Sum of electronic and thermal Enthalpies -2759.377822 Eh
Sum of electronic and thermal Free Energies -2759.440670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6466 -0.2278 0.3234 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2754 -134.1204 -132.5095 -1.0890 7.5231 0.7649

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