GENERAL INFO

Title: imazamox_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431267
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O4
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: -1048.58021214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6159 -0.6203 2.2094 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508

JOB |

Energies

Energy Value Units
SCF Done: -1048.58021214 Eh
Zero-point correction 0.330215 Eh
Thermal correction to Energy 0.352336 Eh
Thermal correction to Enthalpy 0.353280 Eh
Thermal correction to Gibbs Free Energy 0.277262 Eh
Sum of electronic and zero-point Energies -1048.249997 Eh
Sum of electronic and thermal Energies -1048.227877 Eh
Sum of electronic and thermal Enthalpies -1048.226932 Eh
Sum of electronic and thermal Free Energies -1048.302950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6159 -0.6203 2.2094 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508

JOB |

Energies

Energy Value Units
SCF Done: -1048.58021214 Eh

Energy Value Units
HF -1048.5802121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6159 -0.6203 2.2094 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508

JOB |

Energies

Energy Value Units
SCF Done: -1048.58021214 Eh

Energy Value Units
HF -1048.5802121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6159 -0.6203 2.2094 7.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.64935346 Eh

Energy Value Units
HF -1048.6493535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5268 -0.6020 2.2594 7.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1979 -135.7573 -133.3242 -30.3275 3.8656 9.5149

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