GENERAL INFO

Title: 000135217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -568.159545122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 2.0313 1.3786 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0817 -96.8501 -99.4523 7.6787 -2.7614 1.9243

JOB |

Energies

Energy Value Units
SCF Done: -568.159531604 Eh
Zero-point correction 0.225845 Eh
Thermal correction to Energy 0.240235 Eh
Thermal correction to Enthalpy 0.241179 Eh
Thermal correction to Gibbs Free Energy 0.180714 Eh
Sum of electronic and zero-point Energies -567.933687 Eh
Sum of electronic and thermal Energies -567.919296 Eh
Sum of electronic and thermal Enthalpies -567.918352 Eh
Sum of electronic and thermal Free Energies -567.978818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8485 1.8728 -0.8525 2.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7904 -89.1790 -100.4159 -4.9191 -5.0488 -0.6903

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