GENERAL INFO

Title: ch3sime_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66911
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -449.265078033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0010 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2323 -43.2295 -43.2293 0.0000 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -449.265078033 Eh
Zero-point correction 0.146688 Eh
Thermal correction to Energy 0.156054 Eh
Thermal correction to Enthalpy 0.156998 Eh
Thermal correction to Gibbs Free Energy 0.114087 Eh
Sum of electronic and zero-point Energies -449.118390 Eh
Sum of electronic and thermal Energies -449.109024 Eh
Sum of electronic and thermal Enthalpies -449.108080 Eh
Sum of electronic and thermal Free Energies -449.150991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0010 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2323 -43.2295 -43.2293 0.0000 -0.0000 0.0003

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