GENERAL INFO

Title: 3_ss-rr-int1Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501398
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6SiNa
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: 0 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: -2122.21447982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 6.1008 -2.2504 8.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2698 -229.6472 -228.5336 2.2775 26.1722 -0.0626

JOB |

Energies

Energy Value Units
SCF Done: -2122.21447982 Eh
Zero-point correction 0.616769 Eh
Thermal correction to Energy 0.634565 Eh
Thermal correction to Enthalpy 0.635183 Eh
Thermal correction to Gibbs Free Energy 0.580870 Eh
Sum of electronic and zero-point Energies -2121.597710 Eh
Sum of electronic and thermal Energies -2121.579915 Eh
Sum of electronic and thermal Enthalpies -2121.579297 Eh
Sum of electronic and thermal Free Energies -2121.633610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8525 6.1008 -2.2504 8.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2697 -229.6473 -228.5335 2.2774 26.1722 -0.0626

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