GENERAL INFO

Title: 33-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 23 H 23 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1019.51168444 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 0.6172 0.5765 0.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4541 -121.8732 -143.7768 -7.1533 -2.4720 8.5221

JOB |

Energies

Energy Value Units
SCF Done: -1019.51168444 Eh
Zero-point correction 0.392970 Eh
Thermal correction to Energy 0.415960 Eh
Thermal correction to Enthalpy 0.416904 Eh
Thermal correction to Gibbs Free Energy 0.338823 Eh
Sum of electronic and zero-point Energies -1019.118714 Eh
Sum of electronic and thermal Energies -1019.095724 Eh
Sum of electronic and thermal Enthalpies -1019.094780 Eh
Sum of electronic and thermal Free Energies -1019.172861 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1107 -1.5490 -0.7902 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9486 -154.0740 -128.7546 8.0562 -2.1598 -5.7636

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