GENERAL INFO

Title: imazaquin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431235
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: -1048.38202752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2153 2.0324 2.2953 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6094 -145.2980 -139.7888 16.5118 -1.6020 10.4634

JOB |

Energies

Energy Value Units
SCF Done: -1048.38202752 Eh
Zero-point correction 0.316649 Eh
Thermal correction to Energy 0.336999 Eh
Thermal correction to Enthalpy 0.337943 Eh
Thermal correction to Gibbs Free Energy 0.267677 Eh
Sum of electronic and zero-point Energies -1048.065379 Eh
Sum of electronic and thermal Energies -1048.045029 Eh
Sum of electronic and thermal Enthalpies -1048.044085 Eh
Sum of electronic and thermal Free Energies -1048.114350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2153 2.0324 2.2953 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6094 -145.2980 -139.7888 16.5118 -1.6020 10.4634

JOB |

Energies

Energy Value Units
SCF Done: -1048.38202752 Eh

Energy Value Units
HF -1048.3820275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2153 2.0324 2.2953 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6094 -145.2980 -139.7888 16.5118 -1.6020 10.4634

JOB |

Energies

Energy Value Units
SCF Done: -1048.38202752 Eh

Energy Value Units
HF -1048.3820275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2153 2.0324 2.2953 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6094 -145.2980 -139.7888 16.5118 -1.6020 10.4634

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.45174236 Eh

Energy Value Units
HF -1048.4517424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1861 1.9364 2.3335 6.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9553 -145.2677 -139.2394 16.4290 -1.5478 10.4215

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