GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479056
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B11F10I
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: -1726.33330242 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7038 0.1768 -0.3998 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3332 -195.5141 -194.3458 2.0987 2.2538 0.5118

JOB |

Energies

Energy Value Units
SCF Done: -1726.33330242 Eh
Zero-point correction 0.168881 Eh
Thermal correction to Energy 0.193062 Eh
Thermal correction to Enthalpy 0.194007 Eh
Thermal correction to Gibbs Free Energy 0.114980 Eh
Sum of electronic and zero-point Energies -1726.164422 Eh
Sum of electronic and thermal Energies -1726.140240 Eh
Sum of electronic and thermal Enthalpies -1726.139296 Eh
Sum of electronic and thermal Free Energies -1726.218323 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7038 0.1768 -0.3998 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3332 -195.5141 -194.3458 2.0987 2.2538 0.5118

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