GENERAL INFO

Title: /KOtBu_CH_abs_pathway Me_radical_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486208
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: CH3
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: -39.8213144374 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0012 -0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4655 -9.0565 -7.2385 0.6422 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -39.8213144374 Eh
Zero-point correction 0.029654 Eh
Thermal correction to Energy 0.034105 Eh
Thermal correction to Enthalpy 0.035382 Eh
Thermal correction to Gibbs Free Energy 0.001146 Eh
Sum of electronic and zero-point Energies -39.791661 Eh
Sum of electronic and thermal Energies -39.787209 Eh
Sum of electronic and thermal Enthalpies -39.785932 Eh
Sum of electronic and thermal Free Energies -39.820168 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0012 -0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4655 -9.0565 -7.2385 0.6422 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License