GENERAL INFO

Title: 000028672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 O 2
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: -604.137479745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 -0.6099 0.0828 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0340 -98.8128 -100.6182 6.2821 0.3456 0.4802

JOB |

Energies

Energy Value Units
SCF Done: -604.137442764 Eh
Zero-point correction 0.202033 Eh
Thermal correction to Energy 0.216539 Eh
Thermal correction to Enthalpy 0.217483 Eh
Thermal correction to Gibbs Free Energy 0.156754 Eh
Sum of electronic and zero-point Energies -603.935410 Eh
Sum of electronic and thermal Energies -603.920904 Eh
Sum of electronic and thermal Enthalpies -603.919959 Eh
Sum of electronic and thermal Free Energies -603.980689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8024 -1.5977 0.0008 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9089 -103.0589 -100.6403 0.0295 0.0973 -0.0524

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