GENERAL INFO

Title: 8_derivative22.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization Minimum
Method(s): m062x thf - Grimme-D3
Temperature 195.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -1959.97531777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9449 6.5930 9.7582 16.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5088 -243.6439 -240.6314 -9.5532 19.0397 -9.7260

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Energies

Energy Value Units
SCF Done: -1959.97531777 Eh
Zero-point correction 0.612638 Eh
Thermal correction to Energy 0.630249 Eh
Thermal correction to Enthalpy 0.630867 Eh
Thermal correction to Gibbs Free Energy 0.574513 Eh
Sum of electronic and zero-point Energies -1959.362680 Eh
Sum of electronic and thermal Energies -1959.345069 Eh
Sum of electronic and thermal Enthalpies -1959.344451 Eh
Sum of electronic and thermal Free Energies -1959.400804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9449 6.5930 9.7582 16.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5088 -243.6439 -240.6313 -9.5532 19.0397 -9.7259

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