GENERAL INFO

Title: /M062X B_Allyl_iodide_PRC_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479061
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H9BF3I
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: -970.559768186 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5956 5.6581 -0.4014 16.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4757 -116.0037 -111.5135 21.7612 0.0615 0.4794

JOB |

Energies

Energy Value Units
SCF Done: -970.559768186 Eh
Zero-point correction 0.161395 Eh
Thermal correction to Energy 0.176984 Eh
Thermal correction to Enthalpy 0.177928 Eh
Thermal correction to Gibbs Free Energy 0.109295 Eh
Sum of electronic and zero-point Energies -970.398373 Eh
Sum of electronic and thermal Energies -970.382785 Eh
Sum of electronic and thermal Enthalpies -970.381840 Eh
Sum of electronic and thermal Free Energies -970.450473 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5956 5.6581 -0.4014 16.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4757 -116.0036 -111.5135 21.7613 0.0615 0.4794

Report data Creative Commons License
This HTML file Creative Commons License