GENERAL INFO

Title: ar3no2cnoac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93270
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1541.46437403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7127 1.9706 2.0218 12.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3848 -248.0509 -189.6296 6.5345 0.7247 -5.5535

JOB |

Energies

Energy Value Units
SCF Done: -1541.46437403 Eh
Zero-point correction 0.394003 Eh
Thermal correction to Energy 0.423581 Eh
Thermal correction to Enthalpy 0.424526 Eh
Thermal correction to Gibbs Free Energy 0.328433 Eh
Sum of electronic and zero-point Energies -1541.070371 Eh
Sum of electronic and thermal Energies -1541.040793 Eh
Sum of electronic and thermal Enthalpies -1541.039848 Eh
Sum of electronic and thermal Free Energies -1541.135941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7127 1.9706 2.0218 12.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3847 -248.0509 -189.6295 6.5344 0.7247 -5.5535

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