GENERAL INFO

Title: imazaquin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431238
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: -1048.38154596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 3.7200 -1.5876 8.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520

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Energies

Energy Value Units
SCF Done: -1048.38154596 Eh
Zero-point correction 0.316482 Eh
Thermal correction to Energy 0.336935 Eh
Thermal correction to Enthalpy 0.337879 Eh
Thermal correction to Gibbs Free Energy 0.266863 Eh
Sum of electronic and zero-point Energies -1048.065064 Eh
Sum of electronic and thermal Energies -1048.044611 Eh
Sum of electronic and thermal Enthalpies -1048.043667 Eh
Sum of electronic and thermal Free Energies -1048.114683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 3.7200 -1.5876 8.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1048.38154596 Eh

Energy Value Units
HF -1048.381546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 3.7200 -1.5876 8.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1048.38154596 Eh

Energy Value Units
HF -1048.381546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 3.7200 -1.5876 8.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1871 -132.8294 -141.4062 13.0740 -6.0424 -3.5520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1048.45128266 Eh

Energy Value Units
HF -1048.4512827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6157 3.6469 -1.6364 8.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4887 -132.7599 -140.8595 12.9230 -5.9063 -3.7470

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