GENERAL INFO

Title: /Anisole-alternative-TSs Na-anisol-BR-2nd_int1-scanCHb_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C35H71BN3O2Si3Na
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: -2746.42721354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8682 -3.5628 5.6192 8.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.4104 -296.7744 -300.8831 7.0630 4.8493 -12.6340

JOB |

Energies

Energy Value Units
SCF Done: -2746.42721354 Eh
Zero-point correction 1.013171 Eh
Thermal correction to Energy 1.075230 Eh
Thermal correction to Enthalpy 1.076174 Eh
Thermal correction to Gibbs Free Energy 0.915276 Eh
Sum of electronic and zero-point Energies -2745.414042 Eh
Sum of electronic and thermal Energies -2745.351984 Eh
Sum of electronic and thermal Enthalpies -2745.351040 Eh
Sum of electronic and thermal Free Energies -2745.511938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8682 -3.5628 5.6191 8.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.4102 -296.7743 -300.8832 7.0631 4.8493 -12.6341

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