GENERAL INFO

Title: 000029387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 3 N 2 O 5
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: -1021.85528828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8589 -2.4917 -0.5195 3.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1500 -169.4329 -178.5416 1.9435 -4.7909 -0.3166

JOB |

Energies

Energy Value Units
SCF Done: -1021.85518941 Eh
Zero-point correction 0.245642 Eh
Thermal correction to Energy 0.271616 Eh
Thermal correction to Enthalpy 0.272561 Eh
Thermal correction to Gibbs Free Energy 0.180770 Eh
Sum of electronic and zero-point Energies -1021.609548 Eh
Sum of electronic and thermal Energies -1021.583573 Eh
Sum of electronic and thermal Enthalpies -1021.582629 Eh
Sum of electronic and thermal Free Energies -1021.674419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 1.7738 -2.2715 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9334 -172.3940 -175.9510 2.7870 1.2927 -4.8590

Report data Creative Commons License
This HTML file Creative Commons License