GENERAL INFO

Title: 000054717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34658
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: -1138.07500013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6360 -3.2925 5.6498 8.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0530 -171.7399 -164.7842 -4.7120 3.9225 -3.1267

JOB |

Energies

Energy Value Units
SCF Done: -1138.07496095 Eh
Zero-point correction 0.385338 Eh
Thermal correction to Energy 0.411894 Eh
Thermal correction to Enthalpy 0.412838 Eh
Thermal correction to Gibbs Free Energy 0.325886 Eh
Sum of electronic and zero-point Energies -1137.689623 Eh
Sum of electronic and thermal Energies -1137.663067 Eh
Sum of electronic and thermal Enthalpies -1137.662123 Eh
Sum of electronic and thermal Free Energies -1137.749075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3616 3.6947 6.2705 8.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8053 -174.0414 -165.8993 0.9586 -7.4567 -5.9004

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