GENERAL INFO

Title: 000093540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65080
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: -2834.64321086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5988 0.4330 0.1636 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8397 -143.0839 -131.5722 -0.7651 4.2334 -0.6614

JOB |

Energies

Energy Value Units
SCF Done: -2834.64315123 Eh
Zero-point correction 0.133219 Eh
Thermal correction to Energy 0.150017 Eh
Thermal correction to Enthalpy 0.150961 Eh
Thermal correction to Gibbs Free Energy 0.085227 Eh
Sum of electronic and zero-point Energies -2834.509932 Eh
Sum of electronic and thermal Energies -2834.493134 Eh
Sum of electronic and thermal Enthalpies -2834.492190 Eh
Sum of electronic and thermal Free Energies -2834.557924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6162 0.2825 0.2805 1.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7865 -142.1319 -132.2320 -1.1188 3.6068 -3.2820

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