GENERAL INFO

Title: /PaperStructures/Adducts A_N_W_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
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: -712.593621195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 2.5758 -1.9305 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0355 -103.1577 -94.4130 -3.8404 4.5906 -4.1924

JOB |

Energies

Energy Value Units
SCF Done: -712.593621195 Eh
Zero-point correction 0.309953 Eh
Thermal correction to Energy 0.330829 Eh
Thermal correction to Enthalpy 0.331773 Eh
Thermal correction to Gibbs Free Energy 0.255937 Eh
Sum of electronic and zero-point Energies -712.283668 Eh
Sum of electronic and thermal Energies -712.262792 Eh
Sum of electronic and thermal Enthalpies -712.261848 Eh
Sum of electronic and thermal Free Energies -712.337684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 2.5758 -1.9305 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0355 -103.1577 -94.4130 -3.8404 4.5906 -4.1924

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