GENERAL INFO

Title: 000177880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104901
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: -2834.66471222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3929 0.7071 -1.6628 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0753 -137.9370 -135.3485 10.0366 7.4843 2.1639

JOB |

Energies

Energy Value Units
SCF Done: -2834.66466889 Eh
Zero-point correction 0.133477 Eh
Thermal correction to Energy 0.150306 Eh
Thermal correction to Enthalpy 0.151250 Eh
Thermal correction to Gibbs Free Energy 0.086673 Eh
Sum of electronic and zero-point Energies -2834.531192 Eh
Sum of electronic and thermal Energies -2834.514363 Eh
Sum of electronic and thermal Enthalpies -2834.513419 Eh
Sum of electronic and thermal Free Energies -2834.577996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 0.5471 -1.7131 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2503 -133.0869 -138.6188 11.5827 1.4432 -1.9125

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