GENERAL INFO

Title: /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C35H71BN3O2Si3Na
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: -2746.41919640 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3063 2.5677 -0.8993 9.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9250 -305.5915 -287.0842 -12.6817 -8.6629 -3.8886

JOB |

Energies

Energy Value Units
SCF Done: -2746.41919640 Eh
Zero-point correction 1.014679 Eh
Thermal correction to Energy 1.075515 Eh
Thermal correction to Enthalpy 1.076459 Eh
Thermal correction to Gibbs Free Energy 0.920877 Eh
Sum of electronic and zero-point Energies -2745.404518 Eh
Sum of electronic and thermal Energies -2745.343681 Eh
Sum of electronic and thermal Enthalpies -2745.342737 Eh
Sum of electronic and thermal Free Energies -2745.498319 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3063 2.5677 -0.8993 9.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9248 -305.5914 -287.0841 -12.6816 -8.6628 -3.8886

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