GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H15NO2
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: -366.380695398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6343 2.0220 -3.5460 6.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9640 -54.2886 -34.8774 13.1409 1.6106 9.3293

JOB |

Energies

Energy Value Units
SCF Done: -366.380695398 Eh
Zero-point correction 0.193079 Eh
Thermal correction to Energy 0.205876 Eh
Thermal correction to Enthalpy 0.206821 Eh
Thermal correction to Gibbs Free Energy 0.153555 Eh
Sum of electronic and zero-point Energies -366.187616 Eh
Sum of electronic and thermal Energies -366.174819 Eh
Sum of electronic and thermal Enthalpies -366.173875 Eh
Sum of electronic and thermal Free Energies -366.227140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6344 2.0220 -3.5460 6.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9640 -54.2886 -34.8775 13.1409 1.6106 9.3293

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