GENERAL INFO

Title: /M062X 3_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479014
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H6B11I11
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: -3703.96260922 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 0.2506 0.0592 0.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1411 -421.4682 -412.0110 -0.1525 7.6303 0.5374

JOB |

Energies

Energy Value Units
SCF Done: -3703.96260922 Eh
Zero-point correction 0.145766 Eh
Thermal correction to Energy 0.178287 Eh
Thermal correction to Enthalpy 0.179231 Eh
Thermal correction to Gibbs Free Energy 0.070804 Eh
Sum of electronic and zero-point Energies -3703.816843 Eh
Sum of electronic and thermal Energies -3703.784323 Eh
Sum of electronic and thermal Enthalpies -3703.783378 Eh
Sum of electronic and thermal Free Energies -3703.891805 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 0.2506 0.0592 0.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1411 -421.4682 -412.0110 -0.1525 7.6303 0.5374

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