GENERAL INFO

Title: 000216976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO4
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: -892.614427989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5687 1.5381 -1.1533 2.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5702 -158.8705 -160.0432 -1.9765 2.5328 1.6617

JOB |

Energies

Energy Value Units
SCF Done: -892.614208809 Eh
Zero-point correction 0.247885 Eh
Thermal correction to Energy 0.272405 Eh
Thermal correction to Enthalpy 0.273349 Eh
Thermal correction to Gibbs Free Energy 0.185233 Eh
Sum of electronic and zero-point Energies -892.366324 Eh
Sum of electronic and thermal Energies -892.341804 Eh
Sum of electronic and thermal Enthalpies -892.340860 Eh
Sum of electronic and thermal Free Energies -892.428976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0321 -0.6487 1.2650 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2109 -159.3502 -159.0314 -3.5224 -0.5381 1.2277

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