GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/TS TS2N_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
Calculation type: Geometry optimization TS
Method(s): RM062X - 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: -773.087580468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3939 -5.5996 -2.2886 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3533 -106.7478 -109.2057 9.1853 4.1411 11.1266

JOB |

Energies

Energy Value Units
SCF Done: -773.087580468 Eh
Zero-point correction 0.413047 Eh
Thermal correction to Energy 0.434360 Eh
Thermal correction to Enthalpy 0.435304 Eh
Thermal correction to Gibbs Free Energy 0.360758 Eh
Sum of electronic and zero-point Energies -772.674534 Eh
Sum of electronic and thermal Energies -772.653221 Eh
Sum of electronic and thermal Enthalpies -772.652277 Eh
Sum of electronic and thermal Free Energies -772.726823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3939 -5.5996 -2.2886 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3533 -106.7478 -109.2057 9.1853 4.1411 11.1266

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