GENERAL INFO

Title: ar3no2cnoac_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93269
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H19N3O6
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: -1541.46012924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3119 1.4148 1.9773 11.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3151 -244.8934 -189.6799 7.6110 0.5819 -5.4187

JOB |

Energies

Energy Value Units
SCF Done: -1541.46012924 Eh
Zero-point correction 0.394247 Eh
Thermal correction to Energy 0.423726 Eh
Thermal correction to Enthalpy 0.424670 Eh
Thermal correction to Gibbs Free Energy 0.329980 Eh
Sum of electronic and zero-point Energies -1541.065882 Eh
Sum of electronic and thermal Energies -1541.036403 Eh
Sum of electronic and thermal Enthalpies -1541.035459 Eh
Sum of electronic and thermal Free Energies -1541.130149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3119 1.4147 1.9773 11.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3151 -244.8933 -189.6799 7.6110 0.5819 -5.4187

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