GENERAL INFO

Title: 000074998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 I 1 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1480.28964392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9016 2.4383 -1.7482 7.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3543 -130.0975 -196.4575 -9.4241 7.0153 5.8360

JOB |

Energies

Energy Value Units
SCF Done: -1480.28959502 Eh
Zero-point correction 0.459043 Eh
Thermal correction to Energy 0.491904 Eh
Thermal correction to Enthalpy 0.492848 Eh
Thermal correction to Gibbs Free Energy 0.390922 Eh
Sum of electronic and zero-point Energies -1479.830552 Eh
Sum of electronic and thermal Energies -1479.797692 Eh
Sum of electronic and thermal Enthalpies -1479.796747 Eh
Sum of electronic and thermal Free Energies -1479.898673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3777 1.1383 1.9880 11.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7519 -123.3292 -193.5696 9.2333 9.8047 -7.3225

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