GENERAL INFO

Title: /M062X 4_Allyl_iodide_TS_DB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479051
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H5B11I12
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: -4001.03067523 Eh

Spin

S^2

S**2 before annihilation = 0.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 0.1535 0.6502 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1555 -440.8693 -441.0214 -0.3314 1.1300 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -4001.03067523 Eh
Zero-point correction 0.135716 Eh
Thermal correction to Energy 0.169829 Eh
Thermal correction to Enthalpy 0.170773 Eh
Thermal correction to Gibbs Free Energy 0.057481 Eh
Sum of electronic and zero-point Energies -4000.894959 Eh
Sum of electronic and thermal Energies -4000.860846 Eh
Sum of electronic and thermal Enthalpies -4000.859902 Eh
Sum of electronic and thermal Free Energies -4000.973195 Eh

Spin

S^2

S**2 before annihilation = 0.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 0.1535 0.6502 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.1555 -440.8693 -441.0214 -0.3314 1.1300 -0.0347

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