GENERAL INFO

Title: 000193133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 3 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: -1498.83656561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9557 4.3952 -6.5046 7.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3262 -231.8007 -235.9357 -18.1507 0.4275 1.1704

JOB |

Energies

Energy Value Units
SCF Done: -1498.83660707 Eh
Zero-point correction 0.414301 Eh
Thermal correction to Energy 0.451800 Eh
Thermal correction to Enthalpy 0.452744 Eh
Thermal correction to Gibbs Free Energy 0.337930 Eh
Sum of electronic and zero-point Energies -1498.422306 Eh
Sum of electronic and thermal Energies -1498.384807 Eh
Sum of electronic and thermal Enthalpies -1498.383863 Eh
Sum of electronic and thermal Free Energies -1498.498677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8678 5.8526 -5.2462 7.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1140 -231.3340 -236.4464 -15.0636 -7.0302 2.7722

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