GENERAL INFO

Title: 000149411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 I 1 N 1 O 2
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: -525.577911101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2504 3.2260 -1.6620 4.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0698 -83.1345 -85.8151 -6.5966 3.7677 -1.9805

JOB |

Energies

Energy Value Units
SCF Done: -525.577853600 Eh
Zero-point correction 0.143862 Eh
Thermal correction to Energy 0.155972 Eh
Thermal correction to Enthalpy 0.156916 Eh
Thermal correction to Gibbs Free Energy 0.103444 Eh
Sum of electronic and zero-point Energies -525.433991 Eh
Sum of electronic and thermal Energies -525.421882 Eh
Sum of electronic and thermal Enthalpies -525.420938 Eh
Sum of electronic and thermal Free Energies -525.474410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3529 3.0728 1.8045 4.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2486 -83.3651 -85.8130 11.3201 6.8780 1.9216

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