GENERAL INFO

Title: 000108220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -837.218857229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9913 1.5444 -1.3614 3.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5704 -133.0259 -129.8371 -7.2671 3.4766 9.0515

JOB |

Energies

Energy Value Units
SCF Done: -837.218759799 Eh
Zero-point correction 0.327736 Eh
Thermal correction to Energy 0.347134 Eh
Thermal correction to Enthalpy 0.348078 Eh
Thermal correction to Gibbs Free Energy 0.277240 Eh
Sum of electronic and zero-point Energies -836.891024 Eh
Sum of electronic and thermal Energies -836.871626 Eh
Sum of electronic and thermal Enthalpies -836.870681 Eh
Sum of electronic and thermal Free Energies -836.941520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9255 -1.6860 -1.3368 3.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1000 -134.5797 -128.0267 -10.2127 -3.9879 -8.2712

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