GENERAL INFO

Title: 000031684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20072
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: -1044.83891451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3221 -0.1765 -2.0074 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9968 -176.6347 -195.0661 -3.4230 2.9702 6.8446

JOB |

Energies

Energy Value Units
SCF Done: -1044.83886777 Eh
Zero-point correction 0.272236 Eh
Thermal correction to Energy 0.298351 Eh
Thermal correction to Enthalpy 0.299296 Eh
Thermal correction to Gibbs Free Energy 0.208886 Eh
Sum of electronic and zero-point Energies -1044.566632 Eh
Sum of electronic and thermal Energies -1044.540516 Eh
Sum of electronic and thermal Enthalpies -1044.539572 Eh
Sum of electronic and thermal Free Energies -1044.629982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7454 0.6841 0.7733 3.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3286 -177.7868 -187.9579 0.8428 8.3916 -7.0632

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