GENERAL INFO

Title: 000278595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10INO3
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: -601.998506238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 1.4527 1.1602 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8167 -103.2405 -88.2343 12.4385 -9.8113 5.1053

JOB |

Energies

Energy Value Units
SCF Done: -601.998478870 Eh
Zero-point correction 0.176405 Eh
Thermal correction to Energy 0.188265 Eh
Thermal correction to Enthalpy 0.189209 Eh
Thermal correction to Gibbs Free Energy 0.136319 Eh
Sum of electronic and zero-point Energies -601.822074 Eh
Sum of electronic and thermal Energies -601.810214 Eh
Sum of electronic and thermal Enthalpies -601.809270 Eh
Sum of electronic and thermal Free Energies -601.862160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2340 -2.6653 0.4861 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2068 -109.9139 -86.8920 -7.1866 -3.9447 10.8126

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