GENERAL INFO

Title: 000132751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1028.69431571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4971 2.9895 1.2070 4.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3525 -168.3172 -152.7915 -8.6301 2.8895 1.5559

JOB |

Energies

Energy Value Units
SCF Done: -1028.69438068 Eh
Zero-point correction 0.379372 Eh
Thermal correction to Energy 0.401734 Eh
Thermal correction to Enthalpy 0.402678 Eh
Thermal correction to Gibbs Free Energy 0.323667 Eh
Sum of electronic and zero-point Energies -1028.315009 Eh
Sum of electronic and thermal Energies -1028.292647 Eh
Sum of electronic and thermal Enthalpies -1028.291703 Eh
Sum of electronic and thermal Free Energies -1028.370713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9188 -2.2393 1.5017 4.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5185 -147.7727 -152.5013 -1.8038 3.1650 -2.1805

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