GENERAL INFO

Title: 000063161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 1 I 1 N 2 O 1
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: -872.531165121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8847 3.3313 -0.0004 3.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4170 -134.9467 -122.1242 2.2269 -0.0145 -0.2438

JOB |

Energies

Energy Value Units
SCF Done: -872.531128419 Eh
Zero-point correction 0.212649 Eh
Thermal correction to Energy 0.229630 Eh
Thermal correction to Enthalpy 0.230574 Eh
Thermal correction to Gibbs Free Energy 0.164692 Eh
Sum of electronic and zero-point Energies -872.318479 Eh
Sum of electronic and thermal Energies -872.301499 Eh
Sum of electronic and thermal Enthalpies -872.300554 Eh
Sum of electronic and thermal Free Energies -872.366436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5357 3.0851 -0.0139 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1753 -133.9479 -122.1247 -6.4832 -0.0249 0.3260

Report data Creative Commons License
This HTML file Creative Commons License