GENERAL INFO

Title: 32-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 22 H 21 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: -980.221511330 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9644 -0.3792 -0.6130 1.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4442 -117.6733 -128.5349 -7.9310 7.6160 -3.8501

JOB |

Energies

Energy Value Units
SCF Done: -980.221511330 Eh
Zero-point correction 0.366069 Eh
Thermal correction to Energy 0.387218 Eh
Thermal correction to Enthalpy 0.388162 Eh
Thermal correction to Gibbs Free Energy 0.314317 Eh
Sum of electronic and zero-point Energies -979.855443 Eh
Sum of electronic and thermal Energies -979.834293 Eh
Sum of electronic and thermal Enthalpies -979.833349 Eh
Sum of electronic and thermal Free Energies -979.907194 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0137 -0.3974 -0.5939 1.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5220 -117.9409 -128.4464 -8.0184 7.3068 -4.3112

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