GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
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: -635.280131205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -6.1637 1.3110 6.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9406 -98.9024 -82.0217 10.2685 0.5460 1.5997

JOB |

Energies

Energy Value Units
SCF Done: -635.280131205 Eh
Zero-point correction 0.275944 Eh
Thermal correction to Energy 0.294220 Eh
Thermal correction to Enthalpy 0.295164 Eh
Thermal correction to Gibbs Free Energy 0.227301 Eh
Sum of electronic and zero-point Energies -635.004187 Eh
Sum of electronic and thermal Energies -634.985912 Eh
Sum of electronic and thermal Enthalpies -634.984967 Eh
Sum of electronic and thermal Free Energies -635.052830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -6.1637 1.3110 6.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9406 -98.9024 -82.0217 10.2685 0.5460 1.5997

Report data Creative Commons License
This HTML file Creative Commons License