GENERAL INFO

Title: 000026842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 1 N 1 O 1
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: -719.298759771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 1.4756 -0.0140 1.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2155 -116.9208 -124.5784 10.8006 -0.0579 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -719.298739829 Eh
Zero-point correction 0.227528 Eh
Thermal correction to Energy 0.242474 Eh
Thermal correction to Enthalpy 0.243419 Eh
Thermal correction to Gibbs Free Energy 0.183474 Eh
Sum of electronic and zero-point Energies -719.071212 Eh
Sum of electronic and thermal Energies -719.056265 Eh
Sum of electronic and thermal Enthalpies -719.055321 Eh
Sum of electronic and thermal Free Energies -719.115266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -1.3916 0.0147 1.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0188 -122.8794 -124.5775 -2.4089 0.0459 0.0474

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