GENERAL INFO

Title: 000054715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 I 1 N 3 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: -1138.06264477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 -6.1714 1.6264 6.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0954 -159.6400 -177.2892 -1.8503 -6.5158 2.7611

JOB |

Energies

Energy Value Units
SCF Done: -1138.06242404 Eh
Zero-point correction 0.384590 Eh
Thermal correction to Energy 0.411407 Eh
Thermal correction to Enthalpy 0.412351 Eh
Thermal correction to Gibbs Free Energy 0.324438 Eh
Sum of electronic and zero-point Energies -1137.677834 Eh
Sum of electronic and thermal Energies -1137.651017 Eh
Sum of electronic and thermal Enthalpies -1137.650073 Eh
Sum of electronic and thermal Free Energies -1137.737986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 6.0039 1.8715 6.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8298 -154.6946 -177.6561 -2.8758 6.0417 -0.8893

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