GENERAL INFO

Title: /Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305781
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C7H9
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: -271.598100734 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 -0.0000 0.0590 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4345 -41.8438 -47.5385 0.2222 -0.0030 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -271.598100734 Eh
Zero-point correction 0.136940 Eh
Thermal correction to Energy 0.143426 Eh
Thermal correction to Enthalpy 0.144370 Eh
Thermal correction to Gibbs Free Energy 0.106075 Eh
Sum of electronic and zero-point Energies -271.461161 Eh
Sum of electronic and thermal Energies -271.454675 Eh
Sum of electronic and thermal Enthalpies -271.453730 Eh
Sum of electronic and thermal Free Energies -271.492025 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 -0.0000 0.0590 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4346 -41.8438 -47.5385 0.2222 -0.0030 0.0271

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