GENERAL INFO

Title: /M062X B_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479055
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H9BF3I
Calculation type: Geometry optimization TS
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: -970.554766820 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7074 2.7072 -0.2250 15.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5652 -109.3308 -110.7297 15.7065 -0.7017 0.2302

JOB |

Energies

Energy Value Units
SCF Done: -970.554766820 Eh
Zero-point correction 0.160317 Eh
Thermal correction to Energy 0.175256 Eh
Thermal correction to Enthalpy 0.176200 Eh
Thermal correction to Gibbs Free Energy 0.110114 Eh
Sum of electronic and zero-point Energies -970.394450 Eh
Sum of electronic and thermal Energies -970.379511 Eh
Sum of electronic and thermal Enthalpies -970.378567 Eh
Sum of electronic and thermal Free Energies -970.444653 Eh

Spin

S^2

S**2 before annihilation = 0.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7074 2.7072 -0.2250 15.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5651 -109.3308 -110.7297 15.7065 -0.7017 0.2302

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