GENERAL INFO

Title: imazaquin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431236
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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: -1048.38107824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3420 1.6772 2.2574 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9873 -142.6793 -139.6908 18.4631 -2.9717 10.4318

JOB |

Energies

Energy Value Units
SCF Done: -1048.38107824 Eh
Zero-point correction 0.316694 Eh
Thermal correction to Energy 0.336999 Eh
Thermal correction to Enthalpy 0.337943 Eh
Thermal correction to Gibbs Free Energy 0.267627 Eh
Sum of electronic and zero-point Energies -1048.064384 Eh
Sum of electronic and thermal Energies -1048.044079 Eh
Sum of electronic and thermal Enthalpies -1048.043135 Eh
Sum of electronic and thermal Free Energies -1048.113451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3420 1.6772 2.2574 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9873 -142.6793 -139.6908 18.4631 -2.9717 10.4318

JOB |

Energies

Energy Value Units
SCF Done: -1048.38107824 Eh

Energy Value Units
HF -1048.3810782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3420 1.6772 2.2574 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9873 -142.6793 -139.6908 18.4631 -2.9717 10.4318

JOB |

Energies

Energy Value Units
SCF Done: -1048.38107824 Eh

Energy Value Units
HF -1048.3810782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3420 1.6772 2.2574 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9873 -142.6793 -139.6908 18.4631 -2.9717 10.4318

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1048.45073353 Eh

Energy Value Units
HF -1048.4507335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3165 1.5979 2.2923 6.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4594 -142.6386 -139.1482 18.4460 -2.9402 10.3868

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