GENERAL INFO

Title: ar3m2cnoac_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93291
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C32H35N3O4
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1705.67637101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 3.5685 3.9400 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9889 -237.1391 -229.3149 -2.7125 1.7115 -6.6379

JOB |

Energies

Energy Value Units
SCF Done: -1705.67637101 Eh
Zero-point correction 0.620772 Eh
Thermal correction to Energy 0.656321 Eh
Thermal correction to Enthalpy 0.657265 Eh
Thermal correction to Gibbs Free Energy 0.549313 Eh
Sum of electronic and zero-point Energies -1705.055599 Eh
Sum of electronic and thermal Energies -1705.020050 Eh
Sum of electronic and thermal Enthalpies -1705.019106 Eh
Sum of electronic and thermal Free Energies -1705.127058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 3.5685 3.9399 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9890 -237.1392 -229.3150 -2.7125 1.7115 -6.6379

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