GENERAL INFO

Title: 000032446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -3232.48932635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2246 -0.0849 -0.2735 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7488 -151.4871 -137.8322 0.6714 -0.5721 -0.3088

JOB |

Energies

Energy Value Units
SCF Done: -3232.48927158 Eh
Zero-point correction 0.142655 Eh
Thermal correction to Energy 0.160768 Eh
Thermal correction to Enthalpy 0.161712 Eh
Thermal correction to Gibbs Free Energy 0.090872 Eh
Sum of electronic and zero-point Energies -3232.346616 Eh
Sum of electronic and thermal Energies -3232.328504 Eh
Sum of electronic and thermal Enthalpies -3232.327560 Eh
Sum of electronic and thermal Free Energies -3232.398399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 3.2254 0.2505 3.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4905 -130.9975 -137.8051 -0.5295 -0.4337 -0.3432

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