GENERAL INFO

Title: 000191774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 2 N 1 O 3
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: -803.069350857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8160 -0.0107 -4.4958 7.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6318 -135.0586 -130.8311 -10.3286 -19.3726 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -803.069334164 Eh
Zero-point correction 0.191462 Eh
Thermal correction to Energy 0.209241 Eh
Thermal correction to Enthalpy 0.210185 Eh
Thermal correction to Gibbs Free Energy 0.139390 Eh
Sum of electronic and zero-point Energies -802.877872 Eh
Sum of electronic and thermal Energies -802.860094 Eh
Sum of electronic and thermal Enthalpies -802.859149 Eh
Sum of electronic and thermal Free Energies -802.929944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5349 -3.9266 2.8256 7.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1413 -134.3094 -126.8923 -5.2165 9.8103 -0.9723

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