GENERAL INFO

Title: /M062X B_Allyl_iodide_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479083
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: -970.600163195 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8841 4.7095 1.9343 10.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0625 -124.8064 -111.3618 -15.8166 -5.0773 1.1075

JOB |

Energies

Energy Value Units
SCF Done: -970.600163195 Eh
Zero-point correction 0.159768 Eh
Thermal correction to Energy 0.175418 Eh
Thermal correction to Enthalpy 0.176362 Eh
Thermal correction to Gibbs Free Energy 0.110840 Eh
Sum of electronic and zero-point Energies -970.440395 Eh
Sum of electronic and thermal Energies -970.424745 Eh
Sum of electronic and thermal Enthalpies -970.423801 Eh
Sum of electronic and thermal Free Energies -970.489323 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8841 4.7095 1.9343 10.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0625 -124.8064 -111.3619 -15.8166 -5.0773 1.1075

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