GENERAL INFO

Title: ar3no2obn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93264
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28N2O6
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: -1682.68316183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2201 2.4468 -4.2714 5.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1397 -232.2771 -205.8621 40.1517 11.3010 10.7553

JOB |

Energies

Energy Value Units
SCF Done: -1682.68316183 Eh
Zero-point correction 0.520399 Eh
Thermal correction to Energy 0.555291 Eh
Thermal correction to Enthalpy 0.556235 Eh
Thermal correction to Gibbs Free Energy 0.448283 Eh
Sum of electronic and zero-point Energies -1682.162763 Eh
Sum of electronic and thermal Energies -1682.127871 Eh
Sum of electronic and thermal Enthalpies -1682.126927 Eh
Sum of electronic and thermal Free Energies -1682.234879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2201 2.4468 -4.2714 5.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1397 -232.2769 -205.8620 40.1517 11.3010 10.7553

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