GENERAL INFO

Title: 000206364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16I3N3O6
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: -1229.63116051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7351 -0.0672 2.5391 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4946 -180.2699 -221.3017 -16.9494 -6.0001 -23.5054

JOB |

Energies

Energy Value Units
SCF Done: -1229.63122766 Eh
Zero-point correction 0.298937 Eh
Thermal correction to Energy 0.329623 Eh
Thermal correction to Enthalpy 0.330567 Eh
Thermal correction to Gibbs Free Energy 0.229823 Eh
Sum of electronic and zero-point Energies -1229.332291 Eh
Sum of electronic and thermal Energies -1229.301605 Eh
Sum of electronic and thermal Enthalpies -1229.300661 Eh
Sum of electronic and thermal Free Energies -1229.401405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6683 0.4352 2.5497 3.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7260 -176.0264 -217.8410 -18.1014 -9.1214 -24.4801

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