GENERAL INFO

Title: ar3m2obn_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93287
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: -1731.16245873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4208 1.4120 1.5685 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1000 -221.5735 -231.3551 -3.9470 4.8275 -2.8369

JOB |

Energies

Energy Value Units
SCF Done: -1731.16245873 Eh
Zero-point correction 0.693914 Eh
Thermal correction to Energy 0.729683 Eh
Thermal correction to Enthalpy 0.730627 Eh
Thermal correction to Gibbs Free Energy 0.624084 Eh
Sum of electronic and zero-point Energies -1730.468545 Eh
Sum of electronic and thermal Energies -1730.432776 Eh
Sum of electronic and thermal Enthalpies -1730.431832 Eh
Sum of electronic and thermal Free Energies -1730.538374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4208 1.4120 1.5685 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1000 -221.5734 -231.3551 -3.9470 4.8276 -2.8369

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