GENERAL INFO

Title: 000063090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44023
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: -2759.52416403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -1.4257 -0.5444 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7261 -126.9910 -133.9446 4.2004 1.7292 2.0166

JOB |

Energies

Energy Value Units
SCF Done: -2759.52415926 Eh
Zero-point correction 0.129994 Eh
Thermal correction to Energy 0.145604 Eh
Thermal correction to Enthalpy 0.146548 Eh
Thermal correction to Gibbs Free Energy 0.084441 Eh
Sum of electronic and zero-point Energies -2759.394165 Eh
Sum of electronic and thermal Energies -2759.378555 Eh
Sum of electronic and thermal Enthalpies -2759.377611 Eh
Sum of electronic and thermal Free Energies -2759.439718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6325 -1.4262 -0.5924 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7775 -126.5658 -133.7268 3.7515 1.7487 2.4452

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