GENERAL INFO

Title: 4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C17H32LiNO3Si
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1244.23781940 Eh
Zero-point correction 0.472754 Eh
Thermal correction to Energy 0.502017 Eh
Thermal correction to Enthalpy 0.502961 Eh
Thermal correction to Gibbs Free Energy 0.413668 Eh
Sum of electronic and zero-point Energies -1243.765065 Eh
Sum of electronic and thermal Energies -1243.735803 Eh
Sum of electronic and thermal Enthalpies -1243.734858 Eh
Sum of electronic and thermal Free Energies -1243.824152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6844 3.3517 1.0034 12.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9351 -138.2308 -148.8086 -1.2140 3.5107 -2.9424

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