GENERAL INFO

Title: 000063094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44019
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: -2759.51771212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -0.0002 0.0000 1.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4225 -139.9613 -124.2464 0.0002 0.0016 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -2759.51771212 Eh
Zero-point correction 0.129375 Eh
Thermal correction to Energy 0.144312 Eh
Thermal correction to Enthalpy 0.145256 Eh
Thermal correction to Gibbs Free Energy 0.085077 Eh
Sum of electronic and zero-point Energies -2759.388338 Eh
Sum of electronic and thermal Energies -2759.373400 Eh
Sum of electronic and thermal Enthalpies -2759.372456 Eh
Sum of electronic and thermal Free Energies -2759.432635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 0.0000 0.0001 1.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7426 -139.9613 -124.2464 0.0005 0.0009 0.0218

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