GENERAL INFO

Title: 000234781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6INO2
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: -486.278320827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6787 1.2871 0.0018 5.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8224 -71.0898 -79.5195 0.0611 0.0054 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -486.278399186 Eh
Zero-point correction 0.116737 Eh
Thermal correction to Energy 0.126062 Eh
Thermal correction to Enthalpy 0.127006 Eh
Thermal correction to Gibbs Free Energy 0.080507 Eh
Sum of electronic and zero-point Energies -486.161662 Eh
Sum of electronic and thermal Energies -486.152337 Eh
Sum of electronic and thermal Enthalpies -486.151393 Eh
Sum of electronic and thermal Free Energies -486.197892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2988 5.8143 -0.0012 5.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7923 -80.5190 -79.5178 -7.9273 0.0023 0.0045

Report data Creative Commons License
This HTML file Creative Commons License