GENERAL INFO

Title: 000003730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 I 3 N 3 O 9
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: -1613.22300378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7892 9.5571 0.5359 10.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2242 -260.9448 -260.5417 33.0470 3.7342 -9.3031

JOB |

Energies

Energy Value Units
SCF Done: -1613.22294692 Eh
Zero-point correction 0.447166 Eh
Thermal correction to Energy 0.487129 Eh
Thermal correction to Enthalpy 0.488073 Eh
Thermal correction to Gibbs Free Energy 0.365111 Eh
Sum of electronic and zero-point Energies -1612.775781 Eh
Sum of electronic and thermal Energies -1612.735818 Eh
Sum of electronic and thermal Enthalpies -1612.734874 Eh
Sum of electronic and thermal Free Energies -1612.857836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7118 -9.5658 0.8231 10.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9381 -261.4142 -261.0208 32.4416 -0.4407 10.6078

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