GENERAL INFO

Title: imazamox_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431275
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1048.58006223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9777 0.0047 -1.6268 5.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4351 -135.6026 -129.8002 28.5482 -2.0156 -5.5845

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Energies

Energy Value Units
SCF Done: -1048.58006223 Eh
Zero-point correction 0.330638 Eh
Thermal correction to Energy 0.352517 Eh
Thermal correction to Enthalpy 0.353461 Eh
Thermal correction to Gibbs Free Energy 0.278909 Eh
Sum of electronic and zero-point Energies -1048.249424 Eh
Sum of electronic and thermal Energies -1048.227545 Eh
Sum of electronic and thermal Enthalpies -1048.226601 Eh
Sum of electronic and thermal Free Energies -1048.301153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9777 0.0047 -1.6268 5.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4351 -135.6026 -129.8002 28.5482 -2.0156 -5.5845

JOB |

Energies

Energy Value Units
SCF Done: -1048.58006223 Eh

Energy Value Units
HF -1048.5800622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9777 0.0047 -1.6268 5.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4350 -135.6026 -129.8002 28.5482 -2.0156 -5.5845

JOB |

Energies

Energy Value Units
SCF Done: -1048.58006223 Eh

Energy Value Units
HF -1048.5800622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9777 0.0047 -1.6268 5.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4350 -135.6026 -129.8002 28.5482 -2.0156 -5.5845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.64951597 Eh

Energy Value Units
HF -1048.649516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0009 0.0024 -1.7278 5.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9682 -135.4917 -129.4780 27.8684 -1.6959 -5.6216

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