GENERAL INFO

Title: /Me_radical_addn/2iodomxylene+Me_rad_prod_2pos 2iodomxylene+Me_rad_prod_2pos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305753
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H12I
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: -646.247742368 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.5348 2.2609 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3392 -79.9667 -87.4442 0.5608 -0.7252 1.1225

JOB |

Energies

Energy Value Units
SCF Done: -646.247742368 Eh
Zero-point correction 0.184185 Eh
Thermal correction to Energy 0.195459 Eh
Thermal correction to Enthalpy 0.196404 Eh
Thermal correction to Gibbs Free Energy 0.144591 Eh
Sum of electronic and zero-point Energies -646.063557 Eh
Sum of electronic and thermal Energies -646.052283 Eh
Sum of electronic and thermal Enthalpies -646.051339 Eh
Sum of electronic and thermal Free Energies -646.103152 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -0.5348 2.2609 2.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3392 -79.9667 -87.4442 0.5608 -0.7252 1.1225

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