GENERAL INFO

Title: /phenyl_attack_iodobenzene phenyl_attack_iodobenzene_ts_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486148
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C12H10I
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -474.472739720 Eh

Spin

S^2

S**2 before annihilation = 0.7828

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 0.2668 1.8768 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7131 -88.7122 -77.3324 0.3604 -4.5465 3.6550

JOB |

Energies

Energy Value Units
SCF Done: -474.472739720 Eh
Zero-point correction 0.178421 Eh
Thermal correction to Energy 0.198085 Eh
Thermal correction to Enthalpy 0.199362 Eh
Thermal correction to Gibbs Free Energy 0.117422 Eh
Sum of electronic and zero-point Energies -474.294319 Eh
Sum of electronic and thermal Energies -474.274655 Eh
Sum of electronic and thermal Enthalpies -474.273378 Eh
Sum of electronic and thermal Free Energies -474.355318 Eh

Spin

S^2

S**2 before annihilation = 0.7828

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 0.2668 1.8768 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7131 -88.7122 -77.3324 0.3604 -4.5465 3.6550

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