GENERAL INFO

Title: /Anisole-alternative-TSs NaB_ts1Conf15-fix-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280961
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: -2399.76373822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7228 -5.6612 0.3978 9.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4740 -262.6034 -248.4361 7.7788 -7.8021 4.4840

JOB |

Energies

Energy Value Units
SCF Done: -2399.76373822 Eh
Zero-point correction 0.876234 Eh
Thermal correction to Energy 0.929904 Eh
Thermal correction to Enthalpy 0.930849 Eh
Thermal correction to Gibbs Free Energy 0.788028 Eh
Sum of electronic and zero-point Energies -2398.887504 Eh
Sum of electronic and thermal Energies -2398.833834 Eh
Sum of electronic and thermal Enthalpies -2398.832890 Eh
Sum of electronic and thermal Free Energies -2398.975710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7228 -5.6612 0.3978 9.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4741 -262.6035 -248.4361 7.7789 -7.8021 4.4840

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