GENERAL INFO

Title: 000005611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 I 3 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: -895.998879875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 -1.1811 3.3580 4.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9248 -167.0105 -173.2885 1.3523 -6.6014 -5.7646

JOB |

Energies

Energy Value Units
SCF Done: -895.998870196 Eh
Zero-point correction 0.300785 Eh
Thermal correction to Energy 0.326687 Eh
Thermal correction to Enthalpy 0.327631 Eh
Thermal correction to Gibbs Free Energy 0.237131 Eh
Sum of electronic and zero-point Energies -895.698085 Eh
Sum of electronic and thermal Energies -895.672183 Eh
Sum of electronic and thermal Enthalpies -895.671239 Eh
Sum of electronic and thermal Free Energies -895.761740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 1.9010 -3.0634 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3432 -162.7828 -177.0413 -3.3339 5.5021 -5.1795

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