GENERAL INFO

Title: ar2dmn2_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93384
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H21N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -769.832475002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 0.0100 -1.6270 1.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4390 21.7391 -87.7436 1.1167 -0.0508 0.1217

JOB |

Energies

Energy Value Units
SCF Done: -769.832475002 Eh
Zero-point correction 0.348134 Eh
Thermal correction to Energy 0.366771 Eh
Thermal correction to Enthalpy 0.367715 Eh
Thermal correction to Gibbs Free Energy 0.300313 Eh
Sum of electronic and zero-point Energies -769.484341 Eh
Sum of electronic and thermal Energies -769.465704 Eh
Sum of electronic and thermal Enthalpies -769.464760 Eh
Sum of electronic and thermal Free Energies -769.532162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 0.0100 -1.6270 1.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4390 21.7390 -87.7435 1.1167 -0.0508 0.1217

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