GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479088
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H10I
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.460047224 Eh

Spin

S^2

S**2 before annihilation = 0.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -0.2520 0.0071 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1377 -76.7749 -83.4148 -0.4551 2.4220 -1.6906

JOB |

Energies

Energy Value Units
SCF Done: -646.460047224 Eh
Zero-point correction 0.159587 Eh
Thermal correction to Energy 0.170058 Eh
Thermal correction to Enthalpy 0.171002 Eh
Thermal correction to Gibbs Free Energy 0.117416 Eh
Sum of electronic and zero-point Energies -646.300460 Eh
Sum of electronic and thermal Energies -646.289989 Eh
Sum of electronic and thermal Enthalpies -646.289045 Eh
Sum of electronic and thermal Free Energies -646.342631 Eh

Spin

S^2

S**2 before annihilation = 0.7815

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -0.2520 0.0071 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1376 -76.7749 -83.4148 -0.4551 2.4220 -1.6906

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