GENERAL INFO

Title: 000032614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -3327.04610971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1336 1.5498 1.6360 6.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2803 -159.3886 -151.0419 -6.5193 -2.6132 -1.1044

JOB |

Energies

Energy Value Units
SCF Done: -3327.04602928 Eh
Zero-point correction 0.187556 Eh
Thermal correction to Energy 0.209136 Eh
Thermal correction to Enthalpy 0.210080 Eh
Thermal correction to Gibbs Free Energy 0.130160 Eh
Sum of electronic and zero-point Energies -3326.858473 Eh
Sum of electronic and thermal Energies -3326.836894 Eh
Sum of electronic and thermal Enthalpies -3326.835950 Eh
Sum of electronic and thermal Free Energies -3326.915870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1748 -3.9000 -0.8440 6.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8373 -151.6942 -150.8908 12.2947 1.2381 1.5631

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