GENERAL INFO

Title: /methoxy_radical_isomerization TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480590
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: CH3O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
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: -114.998121870 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -1.3937 0.6577 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7383 -13.1620 -12.8803 1.9836 -0.7980 1.1858

JOB |

Energies

Energy Value Units
SCF Done: -114.998121870 Eh
Zero-point correction 0.032291 Eh
Thermal correction to Energy 0.035313 Eh
Thermal correction to Enthalpy 0.036257 Eh
Thermal correction to Gibbs Free Energy 0.009420 Eh
Sum of electronic and zero-point Energies -114.965830 Eh
Sum of electronic and thermal Energies -114.962809 Eh
Sum of electronic and thermal Enthalpies -114.961865 Eh
Sum of electronic and thermal Free Energies -114.988701 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -1.3937 0.6577 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7383 -13.1620 -12.8803 1.9836 -0.7980 1.1858

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