GENERAL INFO

Title: ar3m2obn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93280
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C37H44N2O4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 PMMA
Eps= 3.900000
Eps(inf)= 2.222000

JOB |

Energies

Energy Value Units
SCF Done: -1846.89659716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6277 -0.3679 0.5536 1.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9391 -240.8542 -238.0786 7.5565 1.2989 7.7251

JOB |

Energies

Energy Value Units
SCF Done: -1846.89659716 Eh
Zero-point correction 0.747330 Eh
Thermal correction to Energy 0.788129 Eh
Thermal correction to Enthalpy 0.789073 Eh
Thermal correction to Gibbs Free Energy 0.668749 Eh
Sum of electronic and zero-point Energies -1846.149267 Eh
Sum of electronic and thermal Energies -1846.108468 Eh
Sum of electronic and thermal Enthalpies -1846.107524 Eh
Sum of electronic and thermal Free Energies -1846.227848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6276 -0.3679 0.5536 1.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9392 -240.8544 -238.0786 7.5565 1.2989 7.7250

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