GENERAL INFO

Title: 000019584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 I 1 N 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: -726.912330081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 2.2477 -0.0018 3.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8886 -85.6712 -97.5311 5.0915 -0.0053 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -726.912211064 Eh
Zero-point correction 0.108461 Eh
Thermal correction to Energy 0.119345 Eh
Thermal correction to Enthalpy 0.120289 Eh
Thermal correction to Gibbs Free Energy 0.069519 Eh
Sum of electronic and zero-point Energies -726.803750 Eh
Sum of electronic and thermal Energies -726.792866 Eh
Sum of electronic and thermal Enthalpies -726.791922 Eh
Sum of electronic and thermal Free Energies -726.842692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7266 -1.9468 0.0006 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9341 -85.5232 -97.5317 -6.4312 0.0030 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License