GENERAL INFO

Title: /SupportingStructures/Benchmark/bp86 TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RBP86 - 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: -712.349961658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2904 -4.8618 2.1157 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8619 -114.3069 -90.5325 24.4389 -3.4450 17.3996

JOB |

Energies

Energy Value Units
SCF Done: -712.349961658 Eh
Zero-point correction 0.296951 Eh
Thermal correction to Energy 0.315981 Eh
Thermal correction to Enthalpy 0.316925 Eh
Thermal correction to Gibbs Free Energy 0.248182 Eh
Sum of electronic and zero-point Energies -712.053010 Eh
Sum of electronic and thermal Energies -712.033981 Eh
Sum of electronic and thermal Enthalpies -712.033037 Eh
Sum of electronic and thermal Free Energies -712.101780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2904 -4.8618 2.1157 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8619 -114.3069 -90.5325 24.4389 -3.4450 17.3996

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