GENERAL INFO

Title: /Anisole-lowest-energypath TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280988
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: -2399.76779943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6579 -7.2897 -1.7977 10.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7188 -264.1631 -254.1513 4.1160 4.3014 6.2925

JOB |

Energies

Energy Value Units
SCF Done: -2399.76779943 Eh
Zero-point correction 0.876596 Eh
Thermal correction to Energy 0.929903 Eh
Thermal correction to Enthalpy 0.930848 Eh
Thermal correction to Gibbs Free Energy 0.791714 Eh
Sum of electronic and zero-point Energies -2398.891204 Eh
Sum of electronic and thermal Energies -2398.837896 Eh
Sum of electronic and thermal Enthalpies -2398.836952 Eh
Sum of electronic and thermal Free Energies -2398.976085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6579 -7.2897 -1.7976 10.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7189 -264.1632 -254.1513 4.1161 4.3014 6.2925

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