GENERAL INFO

Title: 5_zs-zr-int2Na.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501400
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: -2122.20770482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3355 -8.4820 -6.6165 17.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1077 -217.8336 -213.9558 -7.0644 -35.2145 6.6788

JOB |

Energies

Energy Value Units
SCF Done: -2122.20770482 Eh
Zero-point correction 0.613501 Eh
Thermal correction to Energy 0.632765 Eh
Thermal correction to Enthalpy 0.633383 Eh
Thermal correction to Gibbs Free Energy 0.574867 Eh
Sum of electronic and zero-point Energies -2121.594204 Eh
Sum of electronic and thermal Energies -2121.574940 Eh
Sum of electronic and thermal Enthalpies -2121.574322 Eh
Sum of electronic and thermal Free Energies -2121.632838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3355 -8.4820 -6.6165 17.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1078 -217.8336 -213.9558 -7.0644 -35.2145 6.6788

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