GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Adducts N_W_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H13NO
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: -289.984534112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6365 -2.3406 -0.3690 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2219 -32.9894 -39.5071 -3.5660 -4.8864 3.9809

JOB |

Energies

Energy Value Units
SCF Done: -289.984534112 Eh
Zero-point correction 0.169084 Eh
Thermal correction to Energy 0.179115 Eh
Thermal correction to Enthalpy 0.180059 Eh
Thermal correction to Gibbs Free Energy 0.133729 Eh
Sum of electronic and zero-point Energies -289.815450 Eh
Sum of electronic and thermal Energies -289.805419 Eh
Sum of electronic and thermal Enthalpies -289.804475 Eh
Sum of electronic and thermal Free Energies -289.850805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6365 -2.3406 -0.3690 4.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2220 -32.9895 -39.5072 -3.5660 -4.8864 3.9809

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