GENERAL INFO

Title: 000211229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17I3N2O4
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: -1139.38749319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7774 -0.2450 2.0236 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1283 -180.6049 -203.1257 -2.7524 15.9406 -4.2879

JOB |

Energies

Energy Value Units
SCF Done: -1139.38745123 Eh
Zero-point correction 0.316821 Eh
Thermal correction to Energy 0.344703 Eh
Thermal correction to Enthalpy 0.345647 Eh
Thermal correction to Gibbs Free Energy 0.252470 Eh
Sum of electronic and zero-point Energies -1139.070630 Eh
Sum of electronic and thermal Energies -1139.042748 Eh
Sum of electronic and thermal Enthalpies -1139.041804 Eh
Sum of electronic and thermal Free Energies -1139.134981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6710 -1.3844 1.6792 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9413 -185.1585 -196.7204 -10.6341 9.5870 8.8145

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