GENERAL INFO

Title: 000198369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 I 3 N 2 O 8
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: -1365.00607136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 2.3693 -3.1144 4.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9095 -196.1883 -229.2840 5.0063 -9.2987 20.9349

JOB |

Energies

Energy Value Units
SCF Done: -1365.00572808 Eh
Zero-point correction 0.342591 Eh
Thermal correction to Energy 0.375716 Eh
Thermal correction to Enthalpy 0.376660 Eh
Thermal correction to Gibbs Free Energy 0.271564 Eh
Sum of electronic and zero-point Energies -1364.663137 Eh
Sum of electronic and thermal Energies -1364.630012 Eh
Sum of electronic and thermal Enthalpies -1364.629068 Eh
Sum of electronic and thermal Free Energies -1364.734164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5867 -2.8991 2.7552 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2801 -200.4136 -222.6959 -4.7580 9.1034 22.6688

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