GENERAL INFO

Title: /Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280964
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C28H63BN3OSi3Na
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2399.76488001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6765 -7.6947 -0.2855 10.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4044 -257.3524 -257.5610 -1.9782 5.3422 -0.4938

JOB |

Energies

Energy Value Units
SCF Done: -2399.76488001 Eh
Zero-point correction 0.876620 Eh
Thermal correction to Energy 0.929981 Eh
Thermal correction to Enthalpy 0.930926 Eh
Thermal correction to Gibbs Free Energy 0.791586 Eh
Sum of electronic and zero-point Energies -2398.888260 Eh
Sum of electronic and thermal Energies -2398.834899 Eh
Sum of electronic and thermal Enthalpies -2398.833954 Eh
Sum of electronic and thermal Free Energies -2398.973294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6765 -7.6947 -0.2854 10.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4044 -257.3525 -257.5611 -1.9782 5.3422 -0.4938

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