GENERAL INFO

Title: imazaquin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431237
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: -1048.38154600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6234 3.7199 -1.5887 8.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1876 -132.8244 -141.4081 13.0730 -6.0441 -3.5460

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Energies

Energy Value Units
SCF Done: -1048.38154600 Eh
Zero-point correction 0.316480 Eh
Thermal correction to Energy 0.336934 Eh
Thermal correction to Enthalpy 0.337878 Eh
Thermal correction to Gibbs Free Energy 0.266851 Eh
Sum of electronic and zero-point Energies -1048.065066 Eh
Sum of electronic and thermal Energies -1048.044612 Eh
Sum of electronic and thermal Enthalpies -1048.043668 Eh
Sum of electronic and thermal Free Energies -1048.114695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6234 3.7199 -1.5887 8.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1876 -132.8244 -141.4081 13.0730 -6.0441 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -1048.38154600 Eh

Energy Value Units
HF -1048.381546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6234 3.7199 -1.5887 8.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1876 -132.8244 -141.4081 13.0730 -6.0441 -3.5460

JOB |

Energies

Energy Value Units
SCF Done: -1048.38154600 Eh

Energy Value Units
HF -1048.381546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6234 3.7199 -1.5887 8.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1876 -132.8244 -141.4081 13.0730 -6.0441 -3.5460

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1048.45128224 Eh

Energy Value Units
HF -1048.4512822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6165 3.6469 -1.6374 8.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4892 -132.7550 -140.8615 12.9220 -5.9080 -3.7412

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