GENERAL INFO

Title: /M062X B_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479045
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: -970.553906289 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6393 2.7746 -1.0049 17.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7065 -108.6841 -111.2352 -11.7246 4.0560 1.4477

JOB |

Energies

Energy Value Units
SCF Done: -970.553906289 Eh
Zero-point correction 0.160919 Eh
Thermal correction to Energy 0.175535 Eh
Thermal correction to Enthalpy 0.176479 Eh
Thermal correction to Gibbs Free Energy 0.111561 Eh
Sum of electronic and zero-point Energies -970.392987 Eh
Sum of electronic and thermal Energies -970.378372 Eh
Sum of electronic and thermal Enthalpies -970.377427 Eh
Sum of electronic and thermal Free Energies -970.442345 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6393 2.7746 -1.0049 17.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7065 -108.6840 -111.2352 -11.7246 4.0560 1.4477

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