GENERAL INFO

Title: /Me_radical_addn/Me_radical Me_radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305787
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: CH3
Calculation type: Geometry optimization Minimum
Method(s): UMN15L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -39.7493930418 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5028 -7.6812 -8.3942 -0.2518 -0.4362 -0.6173

JOB |

Energies

Energy Value Units
SCF Done: -39.7493930418 Eh
Zero-point correction 0.029443 Eh
Thermal correction to Energy 0.032630 Eh
Thermal correction to Enthalpy 0.033574 Eh
Thermal correction to Gibbs Free Energy 0.009520 Eh
Sum of electronic and zero-point Energies -39.719950 Eh
Sum of electronic and thermal Energies -39.716763 Eh
Sum of electronic and thermal Enthalpies -39.715819 Eh
Sum of electronic and thermal Free Energies -39.739873 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5028 -7.6812 -8.3942 -0.2518 -0.4362 -0.6173

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