GENERAL INFO

Title: 000121027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -603.926746830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 1.5406 0.1657 2.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5441 -98.1510 -107.1623 3.5845 -1.2414 -0.9135

JOB |

Energies

Energy Value Units
SCF Done: -603.926702169 Eh
Zero-point correction 0.189068 Eh
Thermal correction to Energy 0.202111 Eh
Thermal correction to Enthalpy 0.203055 Eh
Thermal correction to Gibbs Free Energy 0.145688 Eh
Sum of electronic and zero-point Energies -603.737634 Eh
Sum of electronic and thermal Energies -603.724591 Eh
Sum of electronic and thermal Enthalpies -603.723647 Eh
Sum of electronic and thermal Free Energies -603.781014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 -2.1333 -0.0091 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5672 -101.6052 -107.2981 1.7032 0.1032 -0.1170

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