GENERAL INFO

Title: 000236442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136395
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: -525.632386409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4902 0.6494 0.2120 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8684 -85.7042 -88.1839 7.0627 2.2859 0.7378

JOB |

Energies

Energy Value Units
SCF Done: -525.632447999 Eh
Zero-point correction 0.146078 Eh
Thermal correction to Energy 0.158111 Eh
Thermal correction to Enthalpy 0.159056 Eh
Thermal correction to Gibbs Free Energy 0.104576 Eh
Sum of electronic and zero-point Energies -525.486370 Eh
Sum of electronic and thermal Energies -525.474337 Eh
Sum of electronic and thermal Enthalpies -525.473392 Eh
Sum of electronic and thermal Free Energies -525.527872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 -1.4125 0.0265 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7061 -72.6526 -88.3967 14.4846 -0.1186 0.0080

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