GENERAL INFO

Title: /System_S_with_the_silyl_group_ Si
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103166
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C10H19ISi
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -693.476348853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6720 2.4363 -0.2571 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2208 -95.2661 -97.9969 -2.6019 -1.3908 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -693.476348853 Eh
Zero-point correction 0.268373 Eh
Thermal correction to Energy 0.284257 Eh
Thermal correction to Enthalpy 0.285201 Eh
Thermal correction to Gibbs Free Energy 0.223736 Eh
Sum of electronic and zero-point Energies -693.207976 Eh
Sum of electronic and thermal Energies -693.192092 Eh
Sum of electronic and thermal Enthalpies -693.191148 Eh
Sum of electronic and thermal Free Energies -693.252613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6720 2.4363 -0.2571 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2208 -95.2661 -97.9969 -2.6019 -1.3908 -0.0428

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