GENERAL INFO

Title: /PaperStructures/Adducts N_W_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -366.866983514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5025 2.7853 -3.6262 6.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5944 -59.5037 -33.2173 15.5555 0.8534 7.9382

JOB |

Energies

Energy Value Units
SCF Done: -366.866983514 Eh
Zero-point correction 0.199052 Eh
Thermal correction to Energy 0.211585 Eh
Thermal correction to Enthalpy 0.212529 Eh
Thermal correction to Gibbs Free Energy 0.159993 Eh
Sum of electronic and zero-point Energies -366.667932 Eh
Sum of electronic and thermal Energies -366.655398 Eh
Sum of electronic and thermal Enthalpies -366.654454 Eh
Sum of electronic and thermal Free Energies -366.706991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5025 2.7853 -3.6262 6.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5943 -59.5037 -33.2173 15.5555 0.8534 7.9382

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