GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/TS TS1W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
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: -635.778030436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2782 0.5243 -2.0155 7.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9583 -89.9951 -95.7249 9.2119 -30.6580 -3.3230

JOB |

Energies

Energy Value Units
SCF Done: -635.778030436 Eh
Zero-point correction 0.287279 Eh
Thermal correction to Energy 0.301936 Eh
Thermal correction to Enthalpy 0.302880 Eh
Thermal correction to Gibbs Free Energy 0.244332 Eh
Sum of electronic and zero-point Energies -635.490752 Eh
Sum of electronic and thermal Energies -635.476095 Eh
Sum of electronic and thermal Enthalpies -635.475150 Eh
Sum of electronic and thermal Free Energies -635.533698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2782 0.5243 -2.0155 7.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9584 -89.9951 -95.7249 9.2119 -30.6580 -3.3230

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