GENERAL INFO

Title: /Ph-rad_PhH_Habs Ph-rad_PhH_Habs_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486185
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: C12H11
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: -463.695326925 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0008 -0.0078 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3966 -62.4520 -70.9986 4.6170 -0.0090 0.0993

JOB |

Energies

Energy Value Units
SCF Done: -463.695326925 Eh
Zero-point correction 0.183824 Eh
Thermal correction to Energy 0.201859 Eh
Thermal correction to Enthalpy 0.203136 Eh
Thermal correction to Gibbs Free Energy 0.124073 Eh
Sum of electronic and zero-point Energies -463.511503 Eh
Sum of electronic and thermal Energies -463.493468 Eh
Sum of electronic and thermal Enthalpies -463.492191 Eh
Sum of electronic and thermal Free Energies -463.571254 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0008 -0.0078 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3966 -62.4520 -70.9986 4.6170 -0.0090 0.0993

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