GENERAL INFO

Title: Si-TS3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.20442193 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.5533 -26.2932 -33.4231 52.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5453 -74.0874 -38.5371 82.1111 127.4417 77.0506

JOB |

Energies

Energy Value Units
SCF Done: -1479.20442193 Eh
Zero-point correction 0.619433 Eh
Thermal correction to Energy 0.648496 Eh
Thermal correction to Enthalpy 0.649440 Eh
Thermal correction to Gibbs Free Energy 0.558097 Eh
Sum of electronic and zero-point Energies -1478.584989 Eh
Sum of electronic and thermal Energies -1478.555926 Eh
Sum of electronic and thermal Enthalpies -1478.554982 Eh
Sum of electronic and thermal Free Energies -1478.646325 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.5533 -26.2932 -33.4231 52.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5453 -74.0874 -38.5371 82.1111 127.4417 77.0506

Report data Creative Commons License
This HTML file Creative Commons License