GENERAL INFO

Title: 000275917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12INO2
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: -528.014945702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7885 3.6893 -0.7888 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3233 -92.9726 -81.4185 1.4171 2.3668 1.5518

JOB |

Energies

Energy Value Units
SCF Done: -528.014923599 Eh
Zero-point correction 0.191498 Eh
Thermal correction to Energy 0.204438 Eh
Thermal correction to Enthalpy 0.205382 Eh
Thermal correction to Gibbs Free Energy 0.149365 Eh
Sum of electronic and zero-point Energies -527.823425 Eh
Sum of electronic and thermal Energies -527.810485 Eh
Sum of electronic and thermal Enthalpies -527.809541 Eh
Sum of electronic and thermal Free Energies -527.865559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1415 3.1361 0.6596 3.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9672 -88.0914 -81.5383 -0.5337 2.5176 -1.7767

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