GENERAL INFO

Title: 000034955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 6 N 4
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: -3484.04579359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0467 -0.1845 -0.0945 7.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0626 -183.6133 -178.4081 -0.0962 -0.4942 3.5493

JOB |

Energies

Energy Value Units
SCF Done: -3484.04573693 Eh
Zero-point correction 0.299108 Eh
Thermal correction to Energy 0.326488 Eh
Thermal correction to Enthalpy 0.327432 Eh
Thermal correction to Gibbs Free Energy 0.234181 Eh
Sum of electronic and zero-point Energies -3483.746629 Eh
Sum of electronic and thermal Energies -3483.719249 Eh
Sum of electronic and thermal Enthalpies -3483.718305 Eh
Sum of electronic and thermal Free Energies -3483.811555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0353 0.4272 -0.1150 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6686 -183.9233 -178.0254 -0.9730 -0.1733 3.2613

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