GENERAL INFO

Title: /SupportingStructures/Benchmark/wb97xd TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -712.094296777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 -5.3710 2.4241 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3151 -112.6644 -91.0973 24.3425 -3.9208 19.6182

JOB |

Energies

Energy Value Units
SCF Done: -712.094296777 Eh
Zero-point correction 0.309788 Eh
Thermal correction to Energy 0.328767 Eh
Thermal correction to Enthalpy 0.329711 Eh
Thermal correction to Gibbs Free Energy 0.261576 Eh
Sum of electronic and zero-point Energies -711.784509 Eh
Sum of electronic and thermal Energies -711.765530 Eh
Sum of electronic and thermal Enthalpies -711.764586 Eh
Sum of electronic and thermal Free Energies -711.832721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 -5.3710 2.4241 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3151 -112.6644 -91.0973 24.3425 -3.9208 19.6182

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