GENERAL INFO

Title: /figure_1 1IE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319989
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C15H36N3SiNa
Calculation type: Geometry optimization Minimum
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: -1209.12900396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4346 -0.3958 -3.6938 9.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8060 -128.3447 -143.7158 -1.7906 4.5387 -2.2034

JOB |

Energies

Energy Value Units
SCF Done: -1209.12900396 Eh
Zero-point correction 0.501641 Eh
Thermal correction to Energy 0.530875 Eh
Thermal correction to Enthalpy 0.531820 Eh
Thermal correction to Gibbs Free Energy 0.442509 Eh
Sum of electronic and zero-point Energies -1208.627363 Eh
Sum of electronic and thermal Energies -1208.598129 Eh
Sum of electronic and thermal Enthalpies -1208.597184 Eh
Sum of electronic and thermal Free Energies -1208.686495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4346 -0.3958 -3.6938 9.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8060 -128.3447 -143.7158 -1.7906 4.5387 -2.2034

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