GENERAL INFO

Title: 000211236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15I3N2O4
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: -1100.15556509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5974 1.3476 -3.0161 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6749 -172.3314 -188.6461 3.1105 1.6251 -0.9444

JOB |

Energies

Energy Value Units
SCF Done: -1100.15546584 Eh
Zero-point correction 0.289884 Eh
Thermal correction to Energy 0.317034 Eh
Thermal correction to Enthalpy 0.317978 Eh
Thermal correction to Gibbs Free Energy 0.221784 Eh
Sum of electronic and zero-point Energies -1099.865581 Eh
Sum of electronic and thermal Energies -1099.838432 Eh
Sum of electronic and thermal Enthalpies -1099.837488 Eh
Sum of electronic and thermal Free Energies -1099.933682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3336 3.4737 -0.3880 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5367 -185.6152 -177.2345 -6.8447 7.2947 -5.8129

Report data Creative Commons License
This HTML file Creative Commons License