GENERAL INFO

Title: /Me_radical_addn/2iodomxylene_Iabs_prod 2iodomxylene_Iabs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305749
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: -646.163594388 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8324 -0.0002 -0.0351 0.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6106 -78.7321 -88.0741 0.7586 0.2155 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -646.163594388 Eh
Zero-point correction 0.179696 Eh
Thermal correction to Energy 0.192885 Eh
Thermal correction to Enthalpy 0.193829 Eh
Thermal correction to Gibbs Free Energy 0.132719 Eh
Sum of electronic and zero-point Energies -645.983898 Eh
Sum of electronic and thermal Energies -645.970709 Eh
Sum of electronic and thermal Enthalpies -645.969765 Eh
Sum of electronic and thermal Free Energies -646.030876 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8324 -0.0002 -0.0351 0.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6106 -78.7320 -88.0741 0.7586 0.2156 -0.0075

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