GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 Hemiaminal
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
Calculation type: Geometry optimization Minimum
Method(s): RM06 - 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: -559.031851955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 0.1286 0.7379 1.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6762 -78.3145 -78.6774 -1.4895 -0.0780 4.4268

JOB |

Energies

Energy Value Units
SCF Done: -559.031851955 Eh
Zero-point correction 0.262042 Eh
Thermal correction to Energy 0.275695 Eh
Thermal correction to Enthalpy 0.276639 Eh
Thermal correction to Gibbs Free Energy 0.219847 Eh
Sum of electronic and zero-point Energies -558.769810 Eh
Sum of electronic and thermal Energies -558.756157 Eh
Sum of electronic and thermal Enthalpies -558.755213 Eh
Sum of electronic and thermal Free Energies -558.812004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 0.1286 0.7379 1.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6762 -78.3145 -78.6774 -1.4895 -0.0780 4.4268

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