GENERAL INFO

Title: 000064052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -812.627887919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0176 2.6252 -0.0781 4.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2837 -137.3478 -125.3988 -2.3727 -0.2238 1.0044

JOB |

Energies

Energy Value Units
SCF Done: -812.627918631 Eh
Zero-point correction 0.248382 Eh
Thermal correction to Energy 0.266058 Eh
Thermal correction to Enthalpy 0.267002 Eh
Thermal correction to Gibbs Free Energy 0.200795 Eh
Sum of electronic and zero-point Energies -812.379537 Eh
Sum of electronic and thermal Energies -812.361861 Eh
Sum of electronic and thermal Enthalpies -812.360917 Eh
Sum of electronic and thermal Free Energies -812.427123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4928 1.9009 0.4343 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0522 -134.0645 -126.0047 2.8322 0.3198 -2.5723

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