GENERAL INFO

Title: /model INT1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271391
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H30O3Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1218.76384247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0686 3.4672 -0.8641 7.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6237 -130.7411 -145.2273 2.6709 -2.5874 -3.1656

JOB |

Energies

Energy Value Units
SCF Done: -1218.76384247 Eh
Zero-point correction 0.451021 Eh
Thermal correction to Energy 0.476765 Eh
Thermal correction to Enthalpy 0.477709 Eh
Thermal correction to Gibbs Free Energy 0.397872 Eh
Sum of electronic and zero-point Energies -1218.312821 Eh
Sum of electronic and thermal Energies -1218.287078 Eh
Sum of electronic and thermal Enthalpies -1218.286134 Eh
Sum of electronic and thermal Free Energies -1218.365970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0686 3.4672 -0.8641 7.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6237 -130.7411 -145.2273 2.6709 -2.5873 -3.1656

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