GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion10 HDMS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275194
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C6H19NSi2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -872.971643342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 -0.6149 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2797 -76.2418 -72.0210 -0.5438 -0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -872.971643342 Eh
Zero-point correction 0.236960 Eh
Thermal correction to Energy 0.253948 Eh
Thermal correction to Enthalpy 0.254892 Eh
Thermal correction to Gibbs Free Energy 0.193384 Eh
Sum of electronic and zero-point Energies -872.734683 Eh
Sum of electronic and thermal Energies -872.717696 Eh
Sum of electronic and thermal Enthalpies -872.716752 Eh
Sum of electronic and thermal Free Energies -872.778259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 -0.6149 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2797 -76.2418 -72.0210 -0.5438 -0.0002 0.0015

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