GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631dp_PCM Hemiaminal
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23323
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -559.458656958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 0.2368 0.6337 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4083 -79.4675 -79.6999 -2.2181 0.3268 3.9650

JOB |

Energies

Energy Value Units
SCF Done: -559.458656958 Eh
Zero-point correction 0.263515 Eh
Thermal correction to Energy 0.277190 Eh
Thermal correction to Enthalpy 0.278134 Eh
Thermal correction to Gibbs Free Energy 0.221391 Eh
Sum of electronic and zero-point Energies -559.195142 Eh
Sum of electronic and thermal Energies -559.181467 Eh
Sum of electronic and thermal Enthalpies -559.180523 Eh
Sum of electronic and thermal Free Energies -559.237266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 0.2368 0.6337 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4083 -79.4675 -79.6999 -2.2181 0.3268 3.9650

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