GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631dp TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
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: -635.892122341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4435 -3.0321 6.9122 7.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5244 -86.9057 -108.3776 17.0389 -31.3489 5.5584

JOB |

Energies

Energy Value Units
SCF Done: -635.892122341 Eh
Zero-point correction 0.281692 Eh
Thermal correction to Energy 0.298340 Eh
Thermal correction to Enthalpy 0.299284 Eh
Thermal correction to Gibbs Free Energy 0.236582 Eh
Sum of electronic and zero-point Energies -635.610431 Eh
Sum of electronic and thermal Energies -635.593782 Eh
Sum of electronic and thermal Enthalpies -635.592838 Eh
Sum of electronic and thermal Free Energies -635.655540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4435 -3.0321 6.9122 7.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5244 -86.9057 -108.3776 17.0389 -31.3489 5.5584

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