GENERAL INFO

Title: 000043711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2909.79315817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6740 0.3539 1.2729 2.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3141 -144.9639 -147.1376 3.7263 0.6569 -1.0542

JOB |

Energies

Energy Value Units
SCF Done: -2909.79315200 Eh
Zero-point correction 0.136736 Eh
Thermal correction to Energy 0.154768 Eh
Thermal correction to Enthalpy 0.155712 Eh
Thermal correction to Gibbs Free Energy 0.087129 Eh
Sum of electronic and zero-point Energies -2909.656416 Eh
Sum of electronic and thermal Energies -2909.638384 Eh
Sum of electronic and thermal Enthalpies -2909.637440 Eh
Sum of electronic and thermal Free Energies -2909.706023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7443 1.2098 -0.2038 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1509 -147.2026 -144.6877 -2.6463 -3.3107 -0.3418

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