GENERAL INFO

Title: 000216968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15I3N2O3
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: -872.788746368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2512 -2.8493 -1.9170 5.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6600 -162.0772 -164.5430 -2.8589 -5.2317 4.5459

JOB |

Energies

Energy Value Units
SCF Done: -872.788760402 Eh
Zero-point correction 0.261736 Eh
Thermal correction to Energy 0.286075 Eh
Thermal correction to Enthalpy 0.287019 Eh
Thermal correction to Gibbs Free Energy 0.201605 Eh
Sum of electronic and zero-point Energies -872.527024 Eh
Sum of electronic and thermal Energies -872.502686 Eh
Sum of electronic and thermal Enthalpies -872.501742 Eh
Sum of electronic and thermal Free Energies -872.587155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5044 2.8794 1.1388 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9405 -160.5826 -164.5810 -4.1874 1.2906 3.6153

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