GENERAL INFO

Title: /SupportingStructures/Benchmark/pbe1pbe Hemiaminal
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - 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: -558.796653857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6185 0.1918 0.8483 1.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1099 -78.0869 -78.5464 -2.2520 -0.6198 3.2830

JOB |

Energies

Energy Value Units
SCF Done: -558.796653857 Eh
Zero-point correction 0.264985 Eh
Thermal correction to Energy 0.278599 Eh
Thermal correction to Enthalpy 0.279543 Eh
Thermal correction to Gibbs Free Energy 0.223131 Eh
Sum of electronic and zero-point Energies -558.531669 Eh
Sum of electronic and thermal Energies -558.518055 Eh
Sum of electronic and thermal Enthalpies -558.517111 Eh
Sum of electronic and thermal Free Energies -558.573523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6185 0.1918 0.8483 1.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1099 -78.0869 -78.5464 -2.2520 -0.6198 3.2830

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