GENERAL INFO

Title: 000196060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 I 1 N 3 O 6
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: -1398.28992654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6552 1.4279 -2.0487 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0410 -191.8197 -172.9500 2.2241 -22.6198 3.0070

JOB |

Energies

Energy Value Units
SCF Done: -1398.28986589 Eh
Zero-point correction 0.354383 Eh
Thermal correction to Energy 0.382506 Eh
Thermal correction to Enthalpy 0.383450 Eh
Thermal correction to Gibbs Free Energy 0.289053 Eh
Sum of electronic and zero-point Energies -1397.935483 Eh
Sum of electronic and thermal Energies -1397.907360 Eh
Sum of electronic and thermal Enthalpies -1397.906416 Eh
Sum of electronic and thermal Free Energies -1398.000813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -3.6063 2.8065 5.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7084 -167.9088 -186.2549 -3.6065 -6.8886 -14.9508

Report data Creative Commons License
This HTML file Creative Commons License