GENERAL INFO

Title: /methoxy_radical_isomerization Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480589
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: CH3O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -115.054594029 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9716 0.0000 0.2350 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1716 -12.5567 -11.4810 -0.0000 -0.2554 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -115.054594029 Eh
Zero-point correction 0.036516 Eh
Thermal correction to Energy 0.039535 Eh
Thermal correction to Enthalpy 0.040479 Eh
Thermal correction to Gibbs Free Energy 0.013579 Eh
Sum of electronic and zero-point Energies -115.018078 Eh
Sum of electronic and thermal Energies -115.015059 Eh
Sum of electronic and thermal Enthalpies -115.014115 Eh
Sum of electronic and thermal Free Energies -115.041015 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9716 0.0000 0.2350 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1716 -12.5567 -11.4810 -0.0000 -0.2554 0.0000

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