GENERAL INFO

Title: 000063298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 I 1 N 3 O 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: -1134.51151365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1416 -0.0245 1.2196 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3474 -151.6643 -168.4665 -11.0318 -3.3647 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -1134.51170661 Eh
Zero-point correction 0.319796 Eh
Thermal correction to Energy 0.343462 Eh
Thermal correction to Enthalpy 0.344407 Eh
Thermal correction to Gibbs Free Energy 0.257533 Eh
Sum of electronic and zero-point Energies -1134.191911 Eh
Sum of electronic and thermal Energies -1134.168244 Eh
Sum of electronic and thermal Enthalpies -1134.167300 Eh
Sum of electronic and thermal Free Energies -1134.254174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1008 -0.6068 -1.2399 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2356 -154.6035 -168.5091 12.5238 1.2885 -0.3425

Report data Creative Commons License
This HTML file Creative Commons License