GENERAL INFO

Title: 000133569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 I 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: -787.926858512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6736 -2.1282 -1.2914 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4303 -144.6219 -132.1046 -5.8343 -0.2513 -4.3852

JOB |

Energies

Energy Value Units
SCF Done: -787.926807631 Eh
Zero-point correction 0.417482 Eh
Thermal correction to Energy 0.440543 Eh
Thermal correction to Enthalpy 0.441487 Eh
Thermal correction to Gibbs Free Energy 0.358159 Eh
Sum of electronic and zero-point Energies -787.509326 Eh
Sum of electronic and thermal Energies -787.486265 Eh
Sum of electronic and thermal Enthalpies -787.485320 Eh
Sum of electronic and thermal Free Energies -787.568649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9065 1.8112 1.2705 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7060 -142.2469 -132.1212 -2.8160 -2.8550 -3.8636

Report data Creative Commons License
This HTML file Creative Commons License