GENERAL INFO

Title: /Anisole-alternative-TSs NaB_ts1Conf3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280963
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: -2399.74754681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0180 -2.4650 5.0220 8.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9254 -276.9351 -244.7974 -3.5025 -0.0425 7.5282

JOB |

Energies

Energy Value Units
SCF Done: -2399.74754681 Eh
Zero-point correction 0.875477 Eh
Thermal correction to Energy 0.929552 Eh
Thermal correction to Enthalpy 0.930496 Eh
Thermal correction to Gibbs Free Energy 0.786565 Eh
Sum of electronic and zero-point Energies -2398.872070 Eh
Sum of electronic and thermal Energies -2398.817995 Eh
Sum of electronic and thermal Enthalpies -2398.817051 Eh
Sum of electronic and thermal Free Energies -2398.960982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0180 -2.4650 5.0220 8.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9255 -276.9351 -244.7974 -3.5025 -0.0425 7.5282

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