GENERAL INFO

Title: /Me_radical_addn/mXylene+Me-rad_product_2pos mXylene+Me-rad_product_2pos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H13
Calculation type: Geometry optimization Minimum
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: -350.083739877 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3994 0.6956 0.0781 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3075 -52.8749 -60.8161 0.0946 -0.0415 0.1758

JOB |

Energies

Energy Value Units
SCF Done: -350.083739877 Eh
Zero-point correction 0.192578 Eh
Thermal correction to Energy 0.202023 Eh
Thermal correction to Enthalpy 0.202967 Eh
Thermal correction to Gibbs Free Energy 0.158016 Eh
Sum of electronic and zero-point Energies -349.891161 Eh
Sum of electronic and thermal Energies -349.881717 Eh
Sum of electronic and thermal Enthalpies -349.880772 Eh
Sum of electronic and thermal Free Energies -349.925724 Eh

Spin

S^2

S**2 before annihilation = 0.7773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3994 0.6956 0.0781 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3075 -52.8749 -60.8161 0.0946 -0.0415 0.1758

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