GENERAL INFO

Title: 000063728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 1 N 2 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: -773.369853249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3618 -2.6940 -0.0045 4.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9758 -131.3022 -119.5387 2.4676 0.0505 -0.2521

JOB |

Energies

Energy Value Units
SCF Done: -773.369929275 Eh
Zero-point correction 0.221115 Eh
Thermal correction to Energy 0.237168 Eh
Thermal correction to Enthalpy 0.238112 Eh
Thermal correction to Gibbs Free Energy 0.174647 Eh
Sum of electronic and zero-point Energies -773.148814 Eh
Sum of electronic and thermal Energies -773.132762 Eh
Sum of electronic and thermal Enthalpies -773.131817 Eh
Sum of electronic and thermal Free Energies -773.195283 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8546 1.9246 -0.0034 4.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5096 -128.2941 -119.5367 3.4604 -0.0909 0.2282

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