GENERAL INFO

Title: /methoxy_radical_isomerization P1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480592
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: -115.060788021 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 1.5113 0.1997 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3788 -10.8712 -13.7340 -2.1076 0.6912 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -115.060788021 Eh
Zero-point correction 0.037509 Eh
Thermal correction to Energy 0.040804 Eh
Thermal correction to Enthalpy 0.041748 Eh
Thermal correction to Gibbs Free Energy 0.014542 Eh
Sum of electronic and zero-point Energies -115.023279 Eh
Sum of electronic and thermal Energies -115.019984 Eh
Sum of electronic and thermal Enthalpies -115.019040 Eh
Sum of electronic and thermal Free Energies -115.046246 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 1.5113 0.1997 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3788 -10.8712 -13.7340 -2.1076 0.6912 -0.0557

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