GENERAL INFO

Title: /Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H42N3OSiNa
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: -1478.37871791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3798 5.9108 2.2214 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9166 -178.6652 -161.0752 12.6024 -0.6500 2.7626

JOB |

Energies

Energy Value Units
SCF Done: -1478.37871791 Eh
Zero-point correction 0.599456 Eh
Thermal correction to Energy 0.634504 Eh
Thermal correction to Enthalpy 0.635448 Eh
Thermal correction to Gibbs Free Energy 0.532634 Eh
Sum of electronic and zero-point Energies -1477.779262 Eh
Sum of electronic and thermal Energies -1477.744214 Eh
Sum of electronic and thermal Enthalpies -1477.743270 Eh
Sum of electronic and thermal Free Energies -1477.846084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3798 5.9108 2.2214 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9165 -178.6652 -161.0752 12.6024 -0.6500 2.7626

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