GENERAL INFO

Title: /M062X Q_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479065
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C12H12IN
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.600495308 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9576 0.9595 -0.0343 18.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9635 -79.2569 -103.5990 -5.4947 -4.1333 -0.8709

JOB |

Energies

Energy Value Units
SCF Done: -816.600495308 Eh
Zero-point correction 0.212603 Eh
Thermal correction to Energy 0.225647 Eh
Thermal correction to Enthalpy 0.226592 Eh
Thermal correction to Gibbs Free Energy 0.167624 Eh
Sum of electronic and zero-point Energies -816.387893 Eh
Sum of electronic and thermal Energies -816.374848 Eh
Sum of electronic and thermal Enthalpies -816.373904 Eh
Sum of electronic and thermal Free Energies -816.432871 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9576 0.9595 -0.0343 18.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
8.9635 -79.2569 -103.5990 -5.4947 -4.1333 -0.8709

Report data Creative Commons License
This HTML file Creative Commons License