GENERAL INFO

Title: /Me_radical_addn/2iodomxylene_Iabs_TS 2iodomxylene_Iabs_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305751
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C9H12I
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: -646.154863109 Eh

Spin

S^2

S**2 before annihilation = 0.7672

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 -0.0185 -0.1998 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4662 -78.7879 -87.5205 0.4301 0.1343 -2.2150

JOB |

Energies

Energy Value Units
SCF Done: -646.154863109 Eh
Zero-point correction 0.178469 Eh
Thermal correction to Energy 0.190683 Eh
Thermal correction to Enthalpy 0.191627 Eh
Thermal correction to Gibbs Free Energy 0.135559 Eh
Sum of electronic and zero-point Energies -645.976394 Eh
Sum of electronic and thermal Energies -645.964180 Eh
Sum of electronic and thermal Enthalpies -645.963236 Eh
Sum of electronic and thermal Free Energies -646.019304 Eh

Spin

S^2

S**2 before annihilation = 0.7672

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 -0.0185 -0.1998 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4662 -78.7879 -87.5205 0.4301 0.1343 -2.2150

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