GENERAL INFO

Title: /Anisole-lowest-energypath TS21a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280998
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: -2399.78417920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5957 -3.6333 2.2532 8.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8178 -260.4652 -251.8148 -0.6629 -0.5612 5.3251

JOB |

Energies

Energy Value Units
SCF Done: -2399.78417920 Eh
Zero-point correction 0.881136 Eh
Thermal correction to Energy 0.934339 Eh
Thermal correction to Enthalpy 0.935283 Eh
Thermal correction to Gibbs Free Energy 0.796569 Eh
Sum of electronic and zero-point Energies -2398.903043 Eh
Sum of electronic and thermal Energies -2398.849840 Eh
Sum of electronic and thermal Enthalpies -2398.848896 Eh
Sum of electronic and thermal Free Energies -2398.987610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5957 -3.6333 2.2532 8.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8178 -260.4651 -251.8148 -0.6629 -0.5612 5.3250

Report data Creative Commons License
This HTML file Creative Commons License