GENERAL INFO

Title: 000096111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 I 1 N 1 O 1
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: -487.326569099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1786 0.5958 0.0000 1.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9414 -67.9853 -88.1623 -13.3349 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -487.326586512 Eh
Zero-point correction 0.125965 Eh
Thermal correction to Energy 0.135706 Eh
Thermal correction to Enthalpy 0.136650 Eh
Thermal correction to Gibbs Free Energy 0.089189 Eh
Sum of electronic and zero-point Energies -487.200621 Eh
Sum of electronic and thermal Energies -487.190881 Eh
Sum of electronic and thermal Enthalpies -487.189937 Eh
Sum of electronic and thermal Free Energies -487.237397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5482 -1.2009 0.0000 1.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9552 -60.4674 -88.1647 5.4516 0.0000 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License