GENERAL INFO

Title: ar2dmn2obn_meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93376
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C26H34N2O2
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: 0 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: -1271.23928971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -4.0930 3.3569 5.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8391 -155.8978 -178.5888 -0.2926 -2.4939 -3.2954

JOB |

Energies

Energy Value Units
SCF Done: -1271.23928971 Eh
Zero-point correction 0.553833 Eh
Thermal correction to Energy 0.585949 Eh
Thermal correction to Enthalpy 0.586893 Eh
Thermal correction to Gibbs Free Energy 0.485467 Eh
Sum of electronic and zero-point Energies -1270.685457 Eh
Sum of electronic and thermal Energies -1270.653341 Eh
Sum of electronic and thermal Enthalpies -1270.652396 Eh
Sum of electronic and thermal Free Energies -1270.753823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 -4.0930 3.3569 5.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8392 -155.8980 -178.5889 -0.2925 -2.4939 -3.2954

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