GENERAL INFO

Title: /Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280958
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: -2399.77598208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9021 -8.6563 2.5820 9.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1980 -259.7195 -257.8544 0.5211 1.0925 7.5559

JOB |

Energies

Energy Value Units
SCF Done: -2399.77598208 Eh
Zero-point correction 0.880244 Eh
Thermal correction to Energy 0.933568 Eh
Thermal correction to Enthalpy 0.934512 Eh
Thermal correction to Gibbs Free Energy 0.795736 Eh
Sum of electronic and zero-point Energies -2398.895738 Eh
Sum of electronic and thermal Energies -2398.842414 Eh
Sum of electronic and thermal Enthalpies -2398.841470 Eh
Sum of electronic and thermal Free Energies -2398.980247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9021 -8.6563 2.5820 9.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1980 -259.7195 -257.8544 0.5211 1.0925 7.5559

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