GENERAL INFO

Title: Hemiaminal
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C8H11NO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -441.149351664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4914 0.0001 1.3377 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2275 -52.0996 -66.4654 -2.5606 4.3331 -2.2562

JOB |

Energies

Energy Value Units
SCF Done: -441.149351664 Eh
Zero-point correction 0.177894 Eh
Thermal correction to Energy 0.192436 Eh
Thermal correction to Enthalpy 0.193618 Eh
Thermal correction to Gibbs Free Energy 0.135377 Eh
Sum of electronic and zero-point Energies -440.971457 Eh
Sum of electronic and thermal Energies -440.956916 Eh
Sum of electronic and thermal Enthalpies -440.955734 Eh
Sum of electronic and thermal Free Energies -441.013975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4914 0.0001 1.3377 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2275 -52.0996 -66.4654 -2.5606 4.3331 -2.2562

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