GENERAL INFO

Title: 000296032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8INO2
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: -639.785105009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -2.4172 -0.3926 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2854 -84.7986 -103.1772 2.9204 1.0500 3.5043

JOB |

Energies

Energy Value Units
SCF Done: -639.785107423 Eh
Zero-point correction 0.162547 Eh
Thermal correction to Energy 0.175802 Eh
Thermal correction to Enthalpy 0.176746 Eh
Thermal correction to Gibbs Free Energy 0.120828 Eh
Sum of electronic and zero-point Energies -639.622560 Eh
Sum of electronic and thermal Energies -639.609306 Eh
Sum of electronic and thermal Enthalpies -639.608362 Eh
Sum of electronic and thermal Free Energies -639.664279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0198 1.3852 0.0258 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1524 -103.1337 -103.7545 8.7945 -0.1021 0.0659

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