GENERAL INFO

Title: 000264093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6INO4
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: -674.616446132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3573 2.0956 0.6436 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2127 -83.5867 -99.0110 15.4402 -6.5876 3.6164

JOB |

Energies

Energy Value Units
SCF Done: -674.616475722 Eh
Zero-point correction 0.129768 Eh
Thermal correction to Energy 0.143384 Eh
Thermal correction to Enthalpy 0.144328 Eh
Thermal correction to Gibbs Free Energy 0.086419 Eh
Sum of electronic and zero-point Energies -674.486708 Eh
Sum of electronic and thermal Energies -674.473092 Eh
Sum of electronic and thermal Enthalpies -674.472148 Eh
Sum of electronic and thermal Free Energies -674.530057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3244 2.0903 0.8094 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7078 -81.4596 -98.3533 13.8575 -5.3874 5.2056

Report data Creative Commons License
This HTML file Creative Commons License