GENERAL INFO

Title: 000182982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 I 1 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: -819.009917578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -0.2635 -0.0030 6.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2923 -123.0981 -132.0318 0.4145 0.0228 3.4841

JOB |

Energies

Energy Value Units
SCF Done: -819.009806895 Eh
Zero-point correction 0.308392 Eh
Thermal correction to Energy 0.326034 Eh
Thermal correction to Enthalpy 0.326979 Eh
Thermal correction to Gibbs Free Energy 0.261923 Eh
Sum of electronic and zero-point Energies -818.701415 Eh
Sum of electronic and thermal Energies -818.683772 Eh
Sum of electronic and thermal Enthalpies -818.682828 Eh
Sum of electronic and thermal Free Energies -818.747884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 0.1179 -0.0396 6.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0748 -122.5941 -132.5024 -0.1441 0.2782 -2.7724

Report data Creative Commons License
This HTML file Creative Commons License