GENERAL INFO

Title: /Anisole-alternative-TSs BR4-anisole-fix2-ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280971
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C26H48BO2Si3
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2063.17732218 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3046 -0.0967 2.1638 8.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7138 -242.4838 -233.7766 9.0347 13.2276 5.5278

JOB |

Energies

Energy Value Units
SCF Done: -2063.17732218 Eh
Zero-point correction 0.676834 Eh
Thermal correction to Energy 0.721302 Eh
Thermal correction to Enthalpy 0.722247 Eh
Thermal correction to Gibbs Free Energy 0.599685 Eh
Sum of electronic and zero-point Energies -2062.500488 Eh
Sum of electronic and thermal Energies -2062.456020 Eh
Sum of electronic and thermal Enthalpies -2062.455076 Eh
Sum of electronic and thermal Free Energies -2062.577637 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3046 -0.0967 2.1638 8.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7138 -242.4839 -233.7766 9.0347 13.2276 5.5278

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