GENERAL INFO

Title: /Me_radical_addn/mXylene+Me-rad_TS5pos mXylene+Me-rad_TS5pos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305773
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: -350.040118729 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -0.0007 0.2623 0.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2532 -54.1033 -61.3656 -0.0095 -1.4646 0.1543

JOB |

Energies

Energy Value Units
SCF Done: -350.040118729 Eh
Zero-point correction 0.187930 Eh
Thermal correction to Energy 0.198408 Eh
Thermal correction to Enthalpy 0.199352 Eh
Thermal correction to Gibbs Free Energy 0.151089 Eh
Sum of electronic and zero-point Energies -349.852189 Eh
Sum of electronic and thermal Energies -349.841711 Eh
Sum of electronic and thermal Enthalpies -349.840767 Eh
Sum of electronic and thermal Free Energies -349.889030 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -0.0007 0.2623 0.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2532 -54.1033 -61.3656 -0.0095 -1.4646 0.1543

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