GENERAL INFO

Title: /Anisole-lowest-energypath TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C31H59BN3O2Si2Na
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.30649769 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7251 -5.0719 3.0358 8.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5864 -260.0097 -254.1510 4.5737 0.2017 8.1812

JOB |

Energies

Energy Value Units
SCF Done: -2297.30649769 Eh
Zero-point correction 0.860868 Eh
Thermal correction to Energy 0.912697 Eh
Thermal correction to Enthalpy 0.913641 Eh
Thermal correction to Gibbs Free Energy 0.776300 Eh
Sum of electronic and zero-point Energies -2296.445630 Eh
Sum of electronic and thermal Energies -2296.393801 Eh
Sum of electronic and thermal Enthalpies -2296.392856 Eh
Sum of electronic and thermal Free Energies -2296.530198 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7251 -5.0719 3.0358 8.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5861 -260.0094 -254.1508 4.5736 0.2017 8.1813

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