GENERAL INFO

Title: 000032442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 6 N 3
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: -3310.99084141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5379 -1.4077 1.3391 3.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0462 -161.3967 -150.5706 -5.7896 -0.8462 -2.2598

JOB |

Energies

Energy Value Units
SCF Done: -3310.99083516 Eh
Zero-point correction 0.198335 Eh
Thermal correction to Energy 0.220156 Eh
Thermal correction to Enthalpy 0.221101 Eh
Thermal correction to Gibbs Free Energy 0.138769 Eh
Sum of electronic and zero-point Energies -3310.792500 Eh
Sum of electronic and thermal Energies -3310.770679 Eh
Sum of electronic and thermal Enthalpies -3310.769735 Eh
Sum of electronic and thermal Free Energies -3310.852066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0389 -2.0555 1.3531 3.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5084 -155.6966 -149.7918 -8.9219 0.3030 -1.4847

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