GENERAL INFO

Title: 000125134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1114.65672340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 2.9477 -0.3814 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5033 -184.0873 -189.5158 -3.4413 9.2761 2.6627

JOB |

Energies

Energy Value Units
SCF Done: -1114.65670512 Eh
Zero-point correction 0.368509 Eh
Thermal correction to Energy 0.396153 Eh
Thermal correction to Enthalpy 0.397097 Eh
Thermal correction to Gibbs Free Energy 0.304128 Eh
Sum of electronic and zero-point Energies -1114.288196 Eh
Sum of electronic and thermal Energies -1114.260552 Eh
Sum of electronic and thermal Enthalpies -1114.259608 Eh
Sum of electronic and thermal Free Energies -1114.352577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3957 -2.5259 1.8828 3.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1058 -182.4272 -188.5224 -1.3827 -9.9218 -2.7314

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