GENERAL INFO

Title: 000086101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 I 1 N 2 O 3
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: -968.817686541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 -0.5508 -2.1793 2.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9320 -145.0235 -144.3180 15.6640 0.4161 -2.1724

JOB |

Energies

Energy Value Units
SCF Done: -968.817583500 Eh
Zero-point correction 0.366963 Eh
Thermal correction to Energy 0.391385 Eh
Thermal correction to Enthalpy 0.392329 Eh
Thermal correction to Gibbs Free Energy 0.308197 Eh
Sum of electronic and zero-point Energies -968.450621 Eh
Sum of electronic and thermal Energies -968.426199 Eh
Sum of electronic and thermal Enthalpies -968.425255 Eh
Sum of electronic and thermal Free Energies -968.509387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 -0.2535 2.2334 2.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4508 -135.9496 -144.3839 -16.0329 4.8950 3.4493

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