GENERAL INFO

Title: 000032302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -931.857116700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 -0.7724 0.6033 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8616 -159.5329 -182.8480 1.8863 20.0222 -1.5393

JOB |

Energies

Energy Value Units
SCF Done: -931.856726525 Eh
Zero-point correction 0.274817 Eh
Thermal correction to Energy 0.300838 Eh
Thermal correction to Enthalpy 0.301782 Eh
Thermal correction to Gibbs Free Energy 0.212450 Eh
Sum of electronic and zero-point Energies -931.581910 Eh
Sum of electronic and thermal Energies -931.555889 Eh
Sum of electronic and thermal Enthalpies -931.554944 Eh
Sum of electronic and thermal Free Energies -931.644277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 0.9703 -0.5957 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3946 -158.2498 -182.2565 1.0589 -20.1294 -1.5709

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