GENERAL INFO

Title: /Anisole-lowest-energypath TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280986
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: -2399.77833263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1257 -2.5022 -6.0397 8.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6433 -244.5313 -268.8348 -4.5682 7.3664 -2.0563

JOB |

Energies

Energy Value Units
SCF Done: -2399.77833263 Eh
Zero-point correction 0.881820 Eh
Thermal correction to Energy 0.934716 Eh
Thermal correction to Enthalpy 0.935660 Eh
Thermal correction to Gibbs Free Energy 0.797294 Eh
Sum of electronic and zero-point Energies -2398.896513 Eh
Sum of electronic and thermal Energies -2398.843616 Eh
Sum of electronic and thermal Enthalpies -2398.842672 Eh
Sum of electronic and thermal Free Energies -2398.981039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1257 -2.5022 -6.0397 8.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6433 -244.5313 -268.8347 -4.5682 7.3665 -2.0563

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