GENERAL INFO

Title: /PaperStructures/Adducts A_N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
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: -559.632335083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2428 -0.6907 -1.2301 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4536 -71.3598 -78.1871 -2.0364 -4.6186 0.5986

JOB |

Energies

Energy Value Units
SCF Done: -559.632335083 Eh
Zero-point correction 0.260578 Eh
Thermal correction to Energy 0.275485 Eh
Thermal correction to Enthalpy 0.276429 Eh
Thermal correction to Gibbs Free Energy 0.216826 Eh
Sum of electronic and zero-point Energies -559.371757 Eh
Sum of electronic and thermal Energies -559.356850 Eh
Sum of electronic and thermal Enthalpies -559.355906 Eh
Sum of electronic and thermal Free Energies -559.415509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2428 -0.6907 -1.2301 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4535 -71.3598 -78.1871 -2.0365 -4.6186 0.5986

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