GENERAL INFO

Title: 000170481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 1 N 1 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: -486.287748908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3883 3.8806 -0.0007 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4629 -75.4507 -79.5568 -5.0033 0.0022 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -486.287647399 Eh
Zero-point correction 0.116838 Eh
Thermal correction to Energy 0.127085 Eh
Thermal correction to Enthalpy 0.128029 Eh
Thermal correction to Gibbs Free Energy 0.077618 Eh
Sum of electronic and zero-point Energies -486.170810 Eh
Sum of electronic and thermal Energies -486.160563 Eh
Sum of electronic and thermal Enthalpies -486.159619 Eh
Sum of electronic and thermal Free Energies -486.210030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 4.3679 0.0007 4.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1016 -77.3647 -79.5587 12.3795 0.0034 0.0024

Report data Creative Commons License
This HTML file Creative Commons License