GENERAL INFO

Title: ar3m2obn_B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93288
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C36H40N2O3
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: -1731.15666864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 1.1750 1.4328 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9436 -223.4558 -236.8796 -4.2435 -1.2932 -4.5621

JOB |

Energies

Energy Value Units
SCF Done: -1731.15666864 Eh
Zero-point correction 0.692688 Eh
Thermal correction to Energy 0.729045 Eh
Thermal correction to Enthalpy 0.729989 Eh
Thermal correction to Gibbs Free Energy 0.619819 Eh
Sum of electronic and zero-point Energies -1730.463981 Eh
Sum of electronic and thermal Energies -1730.427624 Eh
Sum of electronic and thermal Enthalpies -1730.426680 Eh
Sum of electronic and thermal Free Energies -1730.536849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 1.1750 1.4328 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9438 -223.4558 -236.8796 -4.2435 -1.2933 -4.5621

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