GENERAL INFO

Title: /M062X C6H5_Allyl_iodide_TS_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479019
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: -646.462657972 Eh

Spin

S^2

S**2 before annihilation = 0.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1622 0.0126 0.0531 0.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8551 -75.6781 -84.1437 0.0575 0.5296 0.0726

JOB |

Energies

Energy Value Units
SCF Done: -646.462657972 Eh
Zero-point correction 0.159051 Eh
Thermal correction to Energy 0.169895 Eh
Thermal correction to Enthalpy 0.170839 Eh
Thermal correction to Gibbs Free Energy 0.116667 Eh
Sum of electronic and zero-point Energies -646.303607 Eh
Sum of electronic and thermal Energies -646.292763 Eh
Sum of electronic and thermal Enthalpies -646.291819 Eh
Sum of electronic and thermal Free Energies -646.345991 Eh

Spin

S^2

S**2 before annihilation = 0.7836

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1622 0.0126 0.0531 0.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8551 -75.6781 -84.1437 0.0575 0.5296 0.0726

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