GENERAL INFO

Title: /PaperStructures/Solvation/b3lyp/solution TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -712.566653188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 -4.6529 2.4602 5.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8508 -110.8893 -90.7652 23.6842 -4.8459 19.3458

JOB |

Energies

Energy Value Units
SCF Done: -712.566653188 Eh
Zero-point correction 0.305950 Eh
Thermal correction to Energy 0.324883 Eh
Thermal correction to Enthalpy 0.325827 Eh
Thermal correction to Gibbs Free Energy 0.257808 Eh
Sum of electronic and zero-point Energies -712.260703 Eh
Sum of electronic and thermal Energies -712.241770 Eh
Sum of electronic and thermal Enthalpies -712.240826 Eh
Sum of electronic and thermal Free Energies -712.308845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 -4.6529 2.4602 5.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8506 -110.8893 -90.7653 23.6842 -4.8459 19.3458

Report data Creative Commons License
This HTML file Creative Commons License