GENERAL INFO

Title: ar3no2obn_meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93265
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28N2O6
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1682.68695382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3801 2.3985 -4.1743 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5309 -233.2712 -205.9131 41.8729 11.4620 11.1225

JOB |

Energies

Energy Value Units
SCF Done: -1682.68695382 Eh
Zero-point correction 0.520289 Eh
Thermal correction to Energy 0.555183 Eh
Thermal correction to Enthalpy 0.556127 Eh
Thermal correction to Gibbs Free Energy 0.448073 Eh
Sum of electronic and zero-point Energies -1682.166665 Eh
Sum of electronic and thermal Energies -1682.131771 Eh
Sum of electronic and thermal Enthalpies -1682.130826 Eh
Sum of electronic and thermal Free Energies -1682.238880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3801 2.3985 -4.1743 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5309 -233.2713 -205.9132 41.8729 11.4620 11.1225

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