GENERAL INFO

Title: /methoxy_radical_isomerization TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480591
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: -115.053236129 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -1.3424 -0.1305 1.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8503 -13.1905 -11.7400 1.4405 0.8731 0.8290

JOB |

Energies

Energy Value Units
SCF Done: -115.053236129 Eh
Zero-point correction 0.035552 Eh
Thermal correction to Energy 0.038674 Eh
Thermal correction to Enthalpy 0.039618 Eh
Thermal correction to Gibbs Free Energy 0.012653 Eh
Sum of electronic and zero-point Energies -115.017684 Eh
Sum of electronic and thermal Energies -115.014562 Eh
Sum of electronic and thermal Enthalpies -115.013618 Eh
Sum of electronic and thermal Free Energies -115.040583 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -1.3424 -0.1305 1.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8503 -13.1905 -11.7400 1.4405 0.8731 0.8290

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