GENERAL INFO

Title: /KOtBu_CH_abs_pathway/Ph benzene_Me-rad_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486171
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: C7H9
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 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: -272.024311839 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1170 0.1312 -0.0053 0.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5409 -39.0296 -47.8686 -0.5175 -0.2993 0.5184

JOB |

Energies

Energy Value Units
SCF Done: -272.024311839 Eh
Zero-point correction 0.131922 Eh
Thermal correction to Energy 0.146967 Eh
Thermal correction to Enthalpy 0.148244 Eh
Thermal correction to Gibbs Free Energy 0.077122 Eh
Sum of electronic and zero-point Energies -271.892390 Eh
Sum of electronic and thermal Energies -271.877344 Eh
Sum of electronic and thermal Enthalpies -271.876068 Eh
Sum of electronic and thermal Free Energies -271.947190 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1170 0.1312 -0.0053 0.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5409 -39.0296 -47.8686 -0.5175 -0.2993 0.5184

Report data Creative Commons License
This HTML file Creative Commons License