GENERAL INFO

Title: ar3m2obn_meoh_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93281
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -1846.89875461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 -0.4013 0.6500 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6640 -239.9155 -237.5042 7.8812 1.2961 7.9385

JOB |

Energies

Energy Value Units
SCF Done: -1846.89875461 Eh
Zero-point correction 0.747254 Eh
Thermal correction to Energy 0.788067 Eh
Thermal correction to Enthalpy 0.789011 Eh
Thermal correction to Gibbs Free Energy 0.668569 Eh
Sum of electronic and zero-point Energies -1846.151501 Eh
Sum of electronic and thermal Energies -1846.110688 Eh
Sum of electronic and thermal Enthalpies -1846.109743 Eh
Sum of electronic and thermal Free Energies -1846.230185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 -0.4013 0.6500 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6640 -239.9156 -237.5043 7.8812 1.2961 7.9384

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