GENERAL INFO

Title: 000206943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26I3N3O5
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: -1350.71900272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 1.5860 -2.1798 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8117 -240.0039 -227.3590 15.8723 -20.0445 -5.2840

JOB |

Energies

Energy Value Units
SCF Done: -1350.71878437 Eh
Zero-point correction 0.432843 Eh
Thermal correction to Energy 0.468542 Eh
Thermal correction to Enthalpy 0.469486 Eh
Thermal correction to Gibbs Free Energy 0.357493 Eh
Sum of electronic and zero-point Energies -1350.285942 Eh
Sum of electronic and thermal Energies -1350.250242 Eh
Sum of electronic and thermal Enthalpies -1350.249298 Eh
Sum of electronic and thermal Free Energies -1350.361291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0335 -1.9788 2.5457 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1304 -231.6293 -219.4030 -10.9524 14.8250 -13.3115

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