GENERAL INFO

Title: 000091719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58902
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: -2759.51748986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3683 -0.0001 -1.7339 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2438 -139.8261 -128.0204 -0.0004 -8.3303 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2759.51747175 Eh
Zero-point correction 0.129466 Eh
Thermal correction to Energy 0.145298 Eh
Thermal correction to Enthalpy 0.146243 Eh
Thermal correction to Gibbs Free Energy 0.082335 Eh
Sum of electronic and zero-point Energies -2759.388006 Eh
Sum of electronic and thermal Energies -2759.372173 Eh
Sum of electronic and thermal Enthalpies -2759.371229 Eh
Sum of electronic and thermal Free Energies -2759.435137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4860 0.0000 1.7047 1.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5663 -139.8258 -126.3602 0.0005 -8.6134 -0.0005

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