GENERAL INFO

Title: 000177911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104895
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: -2834.65913740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6390 1.3714 1.4862 2.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2143 -129.7675 -134.4878 5.1976 -5.9896 -4.7599

JOB |

Energies

Energy Value Units
SCF Done: -2834.65912677 Eh
Zero-point correction 0.133407 Eh
Thermal correction to Energy 0.150297 Eh
Thermal correction to Enthalpy 0.151241 Eh
Thermal correction to Gibbs Free Energy 0.086579 Eh
Sum of electronic and zero-point Energies -2834.525720 Eh
Sum of electronic and thermal Energies -2834.508830 Eh
Sum of electronic and thermal Enthalpies -2834.507885 Eh
Sum of electronic and thermal Free Energies -2834.572548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 0.2925 -1.9987 2.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7526 -126.2099 -136.7199 -4.5304 0.7454 2.4205

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