GENERAL INFO

Title: /M062X B_Allyl_iodide_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479032
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: -970.636161204 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1418 3.5432 -0.4610 16.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7006 -113.3553 -110.7437 -19.2387 1.4602 -0.5177

JOB |

Energies

Energy Value Units
SCF Done: -970.636161204 Eh
Zero-point correction 0.164516 Eh
Thermal correction to Energy 0.179154 Eh
Thermal correction to Enthalpy 0.180098 Eh
Thermal correction to Gibbs Free Energy 0.115018 Eh
Sum of electronic and zero-point Energies -970.471646 Eh
Sum of electronic and thermal Energies -970.457007 Eh
Sum of electronic and thermal Enthalpies -970.456063 Eh
Sum of electronic and thermal Free Energies -970.521143 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1418 3.5432 -0.4610 16.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7006 -113.3553 -110.7437 -19.2387 1.4603 -0.5177

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