GENERAL INFO

Title: ar2dmnomeobn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93359
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C25H31NO3
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: -1251.78617454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6646 -4.0448 3.7456 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0672 -147.8536 -168.7314 3.2980 -6.8467 -4.6854

JOB |

Energies

Energy Value Units
SCF Done: -1251.78617454 Eh
Zero-point correction 0.513496 Eh
Thermal correction to Energy 0.543712 Eh
Thermal correction to Enthalpy 0.544656 Eh
Thermal correction to Gibbs Free Energy 0.447933 Eh
Sum of electronic and zero-point Energies -1251.272679 Eh
Sum of electronic and thermal Energies -1251.242463 Eh
Sum of electronic and thermal Enthalpies -1251.241519 Eh
Sum of electronic and thermal Free Energies -1251.338242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6646 -4.0448 3.7456 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0674 -147.8538 -168.7314 3.2981 -6.8467 -4.6854

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