GENERAL INFO

Title: 32-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/838
Program: Gaussian 09 EM64L-G09RevA.02
Author: Kuniyil, Rositha
Formula: C 22 H 21 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D
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
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -980.222157615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4111 -1.8061 -0.8110 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1164 -146.1740 -121.9644 9.0519 -2.2873 -6.2788

JOB |

Energies

Energy Value Units
SCF Done: -980.222157615 Eh
Zero-point correction 0.365870 Eh
Thermal correction to Energy 0.387092 Eh
Thermal correction to Enthalpy 0.388036 Eh
Thermal correction to Gibbs Free Energy 0.314203 Eh
Sum of electronic and zero-point Energies -979.856287 Eh
Sum of electronic and thermal Energies -979.835066 Eh
Sum of electronic and thermal Enthalpies -979.834121 Eh
Sum of electronic and thermal Free Energies -979.907955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4056 -1.8014 -0.8138 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0998 -146.2080 -121.9506 9.0462 -2.3066 -6.2869

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