GENERAL INFO

Title: 3_sr-rs-int1.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501387
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: -1959.98031849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7946 -1.9752 -1.6977 7.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0625 -233.1435 -239.7825 -7.0479 -14.2599 -9.3532

JOB |

Energies

Energy Value Units
SCF Done: -1959.98031849 Eh
Zero-point correction 0.613408 Eh
Thermal correction to Energy 0.630820 Eh
Thermal correction to Enthalpy 0.631438 Eh
Thermal correction to Gibbs Free Energy 0.576648 Eh
Sum of electronic and zero-point Energies -1959.366911 Eh
Sum of electronic and thermal Energies -1959.349498 Eh
Sum of electronic and thermal Enthalpies -1959.348880 Eh
Sum of electronic and thermal Free Energies -1959.403671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7946 -1.9752 -1.6977 7.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0626 -233.1435 -239.7825 -7.0479 -14.2599 -9.3532

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