GENERAL INFO

Title: /Anisole-alternative-TSs NaB_ts1Conf1-fix-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280962
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: -2399.75301465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5584 -2.6988 -5.3545 8.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1815 -252.1391 -264.3208 8.6616 7.2545 -11.2984

JOB |

Energies

Energy Value Units
SCF Done: -2399.75301465 Eh
Zero-point correction 0.875572 Eh
Thermal correction to Energy 0.929513 Eh
Thermal correction to Enthalpy 0.930457 Eh
Thermal correction to Gibbs Free Energy 0.787540 Eh
Sum of electronic and zero-point Energies -2398.877443 Eh
Sum of electronic and thermal Energies -2398.823502 Eh
Sum of electronic and thermal Enthalpies -2398.822558 Eh
Sum of electronic and thermal Free Energies -2398.965474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5583 -2.6988 -5.3545 8.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1814 -252.1390 -264.3207 8.6617 7.2545 -11.2984

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