GENERAL INFO

Title: 000029419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 I 3 N 2 O 5
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: -1139.61274398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 1.1321 10.5509 10.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7560 -185.7666 -208.0824 6.0835 6.7438 -6.5128

JOB |

Energies

Energy Value Units
SCF Done: -1139.61257752 Eh
Zero-point correction 0.329109 Eh
Thermal correction to Energy 0.359172 Eh
Thermal correction to Enthalpy 0.360116 Eh
Thermal correction to Gibbs Free Energy 0.261129 Eh
Sum of electronic and zero-point Energies -1139.283469 Eh
Sum of electronic and thermal Energies -1139.253405 Eh
Sum of electronic and thermal Enthalpies -1139.252461 Eh
Sum of electronic and thermal Free Energies -1139.351448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8720 -0.2245 10.6637 10.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9079 -183.7771 -203.1185 6.0202 -3.8801 3.6904

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