GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631d TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
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: -712.306612116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7707 -5.6542 2.8341 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7159 -117.0175 -93.0980 26.1779 -5.3954 20.6996

JOB |

Energies

Energy Value Units
SCF Done: -712.306612116 Eh
Zero-point correction 0.306748 Eh
Thermal correction to Energy 0.325811 Eh
Thermal correction to Enthalpy 0.326755 Eh
Thermal correction to Gibbs Free Energy 0.258069 Eh
Sum of electronic and zero-point Energies -711.999865 Eh
Sum of electronic and thermal Energies -711.980801 Eh
Sum of electronic and thermal Enthalpies -711.979857 Eh
Sum of electronic and thermal Free Energies -712.048543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7707 -5.6542 2.8341 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7159 -117.0175 -93.0980 26.1779 -5.3954 20.6996

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