GENERAL INFO

Title: 2_sr-rs-ts1.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501385
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C30H36NO6Si
Calculation type: Geometry optimization TS
Method(s): m062x - 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: -1959.94524829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2037 6.1390 3.5674 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7250 -234.4925 -246.6680 1.7249 26.8302 -3.7023

JOB |

Energies

Energy Value Units
SCF Done: -1959.94524829 Eh
Zero-point correction 0.611083 Eh
Thermal correction to Energy 0.628763 Eh
Thermal correction to Enthalpy 0.629381 Eh
Thermal correction to Gibbs Free Energy 0.573947 Eh
Sum of electronic and zero-point Energies -1959.334165 Eh
Sum of electronic and thermal Energies -1959.316485 Eh
Sum of electronic and thermal Enthalpies -1959.315867 Eh
Sum of electronic and thermal Free Energies -1959.371301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2037 6.1390 3.5674 7.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7250 -234.4925 -246.6680 1.7248 26.8301 -3.7023

Report data Creative Commons License
This HTML file Creative Commons License