GENERAL INFO

Title: 000031682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 I 3 N 1 O 4
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: -1044.82848926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9558 1.0766 -1.3816 4.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5562 -175.0394 -194.2597 -6.1665 -15.8004 -3.5600

JOB |

Energies

Energy Value Units
SCF Done: -1044.82810744 Eh
Zero-point correction 0.270637 Eh
Thermal correction to Energy 0.296290 Eh
Thermal correction to Enthalpy 0.297235 Eh
Thermal correction to Gibbs Free Energy 0.209251 Eh
Sum of electronic and zero-point Energies -1044.557471 Eh
Sum of electronic and thermal Energies -1044.531817 Eh
Sum of electronic and thermal Enthalpies -1044.530873 Eh
Sum of electronic and thermal Free Energies -1044.618857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4734 -1.6944 1.9479 4.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9036 -179.3286 -188.0082 10.6480 17.0644 -5.2245

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