GENERAL INFO

Title: HHSB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69116
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C23H20N2O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1449.40950886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7582 -10.1393 -2.3882 11.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0822 -135.9004 -175.2098 -3.4843 -18.7642 6.7214

JOB |

Energies

Energy Value Units
SCF Done: -1449.40950886 Eh
Zero-point correction 0.396257 Eh
Thermal correction to Energy 0.423029 Eh
Thermal correction to Enthalpy 0.423974 Eh
Thermal correction to Gibbs Free Energy 0.336636 Eh
Sum of electronic and zero-point Energies -1449.013252 Eh
Sum of electronic and thermal Energies -1448.986479 Eh
Sum of electronic and thermal Enthalpies -1448.985535 Eh
Sum of electronic and thermal Free Energies -1449.072872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7582 -10.1393 -2.3882 11.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0821 -135.9003 -175.2098 -3.4843 -18.7642 6.7214

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