GENERAL INFO

Title: 000078527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -491.066418490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5366 -0.1525 0.1036 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7780 -63.1960 -91.3581 0.6658 -1.2656 -2.2230

JOB |

Energies

Energy Value Units
SCF Done: -491.066409580 Eh
Zero-point correction 0.191590 Eh
Thermal correction to Energy 0.203054 Eh
Thermal correction to Enthalpy 0.203998 Eh
Thermal correction to Gibbs Free Energy 0.152617 Eh
Sum of electronic and zero-point Energies -490.874819 Eh
Sum of electronic and thermal Energies -490.863355 Eh
Sum of electronic and thermal Enthalpies -490.862411 Eh
Sum of electronic and thermal Free Energies -490.913792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9692 0.4255 -0.0410 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4843 -62.9313 -91.2377 -1.9611 -0.0891 -3.0592

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