GENERAL INFO

Title: ar2dmn2obn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93374
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C26H34N2O2
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: -1271.23507922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 -3.7327 3.0469 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8872 -157.8574 -179.3778 -0.7414 -2.4168 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -1271.23507922 Eh
Zero-point correction 0.554165 Eh
Thermal correction to Energy 0.586207 Eh
Thermal correction to Enthalpy 0.587151 Eh
Thermal correction to Gibbs Free Energy 0.486208 Eh
Sum of electronic and zero-point Energies -1270.680914 Eh
Sum of electronic and thermal Energies -1270.648873 Eh
Sum of electronic and thermal Enthalpies -1270.647928 Eh
Sum of electronic and thermal Free Energies -1270.748871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 -3.7327 3.0469 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8875 -157.8575 -179.3778 -0.7414 -2.4168 -3.0206

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