GENERAL INFO

Title: /benzyne_attack_iodobenzene benzyne_attack_iodobenzene_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486143
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: C12H9I
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -473.883001059 Eh

Spin

S^2

S**2 before annihilation = 1.0136

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8557 -0.6597 1.8241 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4196 -87.3313 -85.3816 -4.1550 -5.7104 -1.6240

JOB |

Energies

Energy Value Units
SCF Done: -473.883001059 Eh
Zero-point correction 0.169712 Eh
Thermal correction to Energy 0.189188 Eh
Thermal correction to Enthalpy 0.190465 Eh
Thermal correction to Gibbs Free Energy 0.108453 Eh
Sum of electronic and zero-point Energies -473.713289 Eh
Sum of electronic and thermal Energies -473.693813 Eh
Sum of electronic and thermal Enthalpies -473.692537 Eh
Sum of electronic and thermal Free Energies -473.774548 Eh

Spin

S^2

S**2 before annihilation = 1.0136

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8557 -0.6597 1.8241 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4196 -87.3313 -85.3816 -4.1550 -5.7104 -1.6240

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