GENERAL INFO

Title: /PaperStructures/TS TS2NW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
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: -849.998025454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9220 -3.3046 5.4343 6.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9167 -129.2496 -132.6770 13.1834 -17.1530 24.2587

JOB |

Energies

Energy Value Units
SCF Done: -849.998025454 Eh
Zero-point correction 0.431827 Eh
Thermal correction to Energy 0.456570 Eh
Thermal correction to Enthalpy 0.457514 Eh
Thermal correction to Gibbs Free Energy 0.374590 Eh
Sum of electronic and zero-point Energies -849.566198 Eh
Sum of electronic and thermal Energies -849.541455 Eh
Sum of electronic and thermal Enthalpies -849.540511 Eh
Sum of electronic and thermal Free Energies -849.623436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 -3.3045 5.4343 6.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9166 -129.2495 -132.6769 13.1834 -17.1531 24.2587

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