GENERAL INFO

Title: 000054716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34660
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: -1138.07381623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8322 -3.7698 6.1905 8.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4020 -164.1862 -163.2977 -2.4257 3.8709 2.2576

JOB |

Energies

Energy Value Units
SCF Done: -1138.07371120 Eh
Zero-point correction 0.385217 Eh
Thermal correction to Energy 0.411855 Eh
Thermal correction to Enthalpy 0.412799 Eh
Thermal correction to Gibbs Free Energy 0.325354 Eh
Sum of electronic and zero-point Energies -1137.688494 Eh
Sum of electronic and thermal Energies -1137.661856 Eh
Sum of electronic and thermal Enthalpies -1137.660912 Eh
Sum of electronic and thermal Free Energies -1137.748357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1419 4.8314 6.6225 8.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4490 -166.5732 -163.5796 -8.1164 -6.0356 -2.3466

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