GENERAL INFO

Title: /Me_radical_addn/mXylene+Me-rad_TS4pos mXylene+Me-rad_TS4pos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305775
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: -350.042470751 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1251 -0.2552 0.1240 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6716 -54.8175 -61.6838 -0.4028 -1.3361 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -350.042470751 Eh
Zero-point correction 0.188067 Eh
Thermal correction to Energy 0.198438 Eh
Thermal correction to Enthalpy 0.199382 Eh
Thermal correction to Gibbs Free Energy 0.151818 Eh
Sum of electronic and zero-point Energies -349.854404 Eh
Sum of electronic and thermal Energies -349.844033 Eh
Sum of electronic and thermal Enthalpies -349.843089 Eh
Sum of electronic and thermal Free Energies -349.890653 Eh

Spin

S^2

S**2 before annihilation = 0.7726

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1251 -0.2552 0.1240 0.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6716 -54.8175 -61.6838 -0.4028 -1.3361 0.0075

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