GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/TS TS1WW_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
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: -712.231357681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4655 6.7023 2.4319 7.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7647 -85.2807 -103.9218 11.2141 -1.2493 3.3125

JOB |

Energies

Energy Value Units
SCF Done: -712.231357681 Eh
Zero-point correction 0.311784 Eh
Thermal correction to Energy 0.328524 Eh
Thermal correction to Enthalpy 0.329468 Eh
Thermal correction to Gibbs Free Energy 0.266211 Eh
Sum of electronic and zero-point Energies -711.919573 Eh
Sum of electronic and thermal Energies -711.902834 Eh
Sum of electronic and thermal Enthalpies -711.901890 Eh
Sum of electronic and thermal Free Energies -711.965147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4655 6.7022 2.4319 7.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7647 -85.2807 -103.9218 11.2141 -1.2493 3.3125

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