GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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: -711.674918763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2522 -4.6716 2.0024 5.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1067 -92.7076 -94.6007 -5.1034 8.2529 11.5861

JOB |

Energies

Energy Value Units
SCF Done: -711.674918763 Eh
Zero-point correction 0.299946 Eh
Thermal correction to Energy 0.321129 Eh
Thermal correction to Enthalpy 0.322073 Eh
Thermal correction to Gibbs Free Energy 0.247238 Eh
Sum of electronic and zero-point Energies -711.374973 Eh
Sum of electronic and thermal Energies -711.353790 Eh
Sum of electronic and thermal Enthalpies -711.352846 Eh
Sum of electronic and thermal Free Energies -711.427680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 -4.6716 2.0025 5.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1064 -92.7076 -94.6005 -5.1033 8.2531 11.5861

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