GENERAL INFO

Title: 2_ss-rr-ts1.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501386
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: -1959.94948890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1753 5.8899 2.8995 9.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7345 -235.4154 -245.3035 -25.7029 -0.7145 0.5512

JOB |

Energies

Energy Value Units
SCF Done: -1959.94948890 Eh
Zero-point correction 0.611512 Eh
Thermal correction to Energy 0.628891 Eh
Thermal correction to Enthalpy 0.629509 Eh
Thermal correction to Gibbs Free Energy 0.575334 Eh
Sum of electronic and zero-point Energies -1959.337977 Eh
Sum of electronic and thermal Energies -1959.320598 Eh
Sum of electronic and thermal Enthalpies -1959.319980 Eh
Sum of electronic and thermal Free Energies -1959.374155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1753 5.8899 2.8995 9.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7345 -235.4154 -245.3035 -25.7029 -0.7145 0.5512

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