GENERAL INFO

Title: /M062X HCB11F10_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479005
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: -1726.34848483 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9569 -0.0857 0.5771 4.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4181 -193.7499 -189.2246 -2.1805 -7.7346 0.9419

JOB |

Energies

Energy Value Units
SCF Done: -1726.34848483 Eh
Zero-point correction 0.169541 Eh
Thermal correction to Energy 0.193698 Eh
Thermal correction to Enthalpy 0.194643 Eh
Thermal correction to Gibbs Free Energy 0.113733 Eh
Sum of electronic and zero-point Energies -1726.178944 Eh
Sum of electronic and thermal Energies -1726.154786 Eh
Sum of electronic and thermal Enthalpies -1726.153842 Eh
Sum of electronic and thermal Free Energies -1726.234752 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9569 -0.0857 0.5771 4.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4180 -193.7499 -189.2246 -2.1805 -7.7346 0.9419

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