GENERAL INFO

Title: 000210849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16I3NO4
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: -1122.14081193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3067 2.2097 -3.0444 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1921 -188.3776 -201.1122 -3.7815 -7.8245 -1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1122.14051582 Eh
Zero-point correction 0.308914 Eh
Thermal correction to Energy 0.334700 Eh
Thermal correction to Enthalpy 0.335644 Eh
Thermal correction to Gibbs Free Energy 0.247138 Eh
Sum of electronic and zero-point Energies -1121.831602 Eh
Sum of electronic and thermal Energies -1121.805816 Eh
Sum of electronic and thermal Enthalpies -1121.804872 Eh
Sum of electronic and thermal Free Energies -1121.893377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 -1.5407 -3.3871 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3598 -188.5146 -200.9428 -7.2479 4.9174 5.8230

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