GENERAL INFO

Title: /Me_radical_addn/mXylene+Me-rad_TS2pos mXylene+Me-rad_TS2pos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305777
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H13
Calculation type: Geometry optimization TS
Method(s): UMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -350.044607696 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 0.5537 -0.0976 0.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7125 -53.1110 -61.3807 0.3302 0.7760 -1.7450

JOB |

Energies

Energy Value Units
SCF Done: -350.044607696 Eh
Zero-point correction 0.188202 Eh
Thermal correction to Energy 0.198460 Eh
Thermal correction to Enthalpy 0.199405 Eh
Thermal correction to Gibbs Free Energy 0.152483 Eh
Sum of electronic and zero-point Energies -349.856405 Eh
Sum of electronic and thermal Energies -349.846147 Eh
Sum of electronic and thermal Enthalpies -349.845203 Eh
Sum of electronic and thermal Free Energies -349.892125 Eh

Spin

S^2

S**2 before annihilation = 0.7725

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 0.5537 -0.0976 0.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7124 -53.1110 -61.3807 0.3302 0.7761 -1.7450

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