GENERAL INFO

Title: 000035823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24180
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: -2759.52374437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7071 0.7552 1.3920 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1490 -132.8037 -129.0006 1.4713 -3.0175 2.3342

JOB |

Energies

Energy Value Units
SCF Done: -2759.52371077 Eh
Zero-point correction 0.129796 Eh
Thermal correction to Energy 0.145457 Eh
Thermal correction to Enthalpy 0.146402 Eh
Thermal correction to Gibbs Free Energy 0.084113 Eh
Sum of electronic and zero-point Energies -2759.393915 Eh
Sum of electronic and thermal Energies -2759.378253 Eh
Sum of electronic and thermal Enthalpies -2759.377309 Eh
Sum of electronic and thermal Free Energies -2759.439598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 1.3291 -0.8576 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9746 -129.4570 -132.1159 -0.1354 -3.7315 -3.0724

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