GENERAL INFO

Title: flno2cnoac_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93240
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H17N3O6
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: -1540.27458823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 -7.3016 8.8464 13.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3081 -200.0248 -222.4985 -15.8925 -3.1586 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -1540.27458823 Eh
Zero-point correction 0.372162 Eh
Thermal correction to Energy 0.400686 Eh
Thermal correction to Enthalpy 0.401630 Eh
Thermal correction to Gibbs Free Energy 0.309607 Eh
Sum of electronic and zero-point Energies -1539.902426 Eh
Sum of electronic and thermal Energies -1539.873902 Eh
Sum of electronic and thermal Enthalpies -1539.872958 Eh
Sum of electronic and thermal Free Energies -1539.964982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9530 -7.3016 8.8464 13.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3082 -200.0249 -222.4987 -15.8925 -3.1586 -1.6634

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