GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/TS TS1_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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: -559.303735448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7178 -0.4657 -6.0270 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2554 -71.9005 -70.0764 3.8012 -6.6803 12.9893

JOB |

Energies

Energy Value Units
SCF Done: -559.303735448 Eh
Zero-point correction 0.261255 Eh
Thermal correction to Energy 0.274260 Eh
Thermal correction to Enthalpy 0.275204 Eh
Thermal correction to Gibbs Free Energy 0.219656 Eh
Sum of electronic and zero-point Energies -559.042481 Eh
Sum of electronic and thermal Energies -559.029475 Eh
Sum of electronic and thermal Enthalpies -559.028531 Eh
Sum of electronic and thermal Free Energies -559.084080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7179 -0.4657 -6.0270 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2554 -71.9006 -70.0764 3.8012 -6.6803 12.9893

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