GENERAL INFO

Title: 000291289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8INO2
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: -525.644730590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1839 -3.0275 0.2426 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3162 -82.5474 -88.4494 -3.3429 -0.3686 -0.2643

JOB |

Energies

Energy Value Units
SCF Done: -525.644763157 Eh
Zero-point correction 0.146293 Eh
Thermal correction to Energy 0.158177 Eh
Thermal correction to Enthalpy 0.159121 Eh
Thermal correction to Gibbs Free Energy 0.106592 Eh
Sum of electronic and zero-point Energies -525.498470 Eh
Sum of electronic and thermal Energies -525.486587 Eh
Sum of electronic and thermal Enthalpies -525.485642 Eh
Sum of electronic and thermal Free Energies -525.538171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2440 4.6575 0.0062 5.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2815 -77.3896 -88.4758 0.0636 -0.0228 0.0120

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