GENERAL INFO

Title: 000019206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 3 N 4 O 2
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: -2363.13565765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2287 6.2166 -0.3310 8.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2328 -156.6776 -165.4167 3.8751 -0.2182 -1.4295

JOB |

Energies

Energy Value Units
SCF Done: -2363.13563407 Eh
Zero-point correction 0.221268 Eh
Thermal correction to Energy 0.242846 Eh
Thermal correction to Enthalpy 0.243790 Eh
Thermal correction to Gibbs Free Energy 0.165688 Eh
Sum of electronic and zero-point Energies -2362.914366 Eh
Sum of electronic and thermal Energies -2362.892789 Eh
Sum of electronic and thermal Enthalpies -2362.891844 Eh
Sum of electronic and thermal Free Energies -2362.969946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7778 -6.5775 -0.0406 8.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5599 -149.3676 -165.6194 -3.0541 0.2668 -0.3592

Report data Creative Commons License
This HTML file Creative Commons License