GENERAL INFO

Title: imazamox_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431273
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: -1048.57941885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9405 3.8625 2.0178 8.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9313 -142.8367 -134.1007 -9.2409 1.4547 9.8171

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Energies

Energy Value Units
SCF Done: -1048.57941885 Eh
Zero-point correction 0.330238 Eh
Thermal correction to Energy 0.352377 Eh
Thermal correction to Enthalpy 0.353321 Eh
Thermal correction to Gibbs Free Energy 0.277255 Eh
Sum of electronic and zero-point Energies -1048.249181 Eh
Sum of electronic and thermal Energies -1048.227042 Eh
Sum of electronic and thermal Enthalpies -1048.226098 Eh
Sum of electronic and thermal Free Energies -1048.302164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9405 3.8625 2.0178 8.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9313 -142.8367 -134.1006 -9.2409 1.4547 9.8171

JOB |

Energies

Energy Value Units
SCF Done: -1048.57941885 Eh

Energy Value Units
HF -1048.5794188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9405 3.8625 2.0178 8.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9313 -142.8367 -134.1007 -9.2409 1.4547 9.8171

JOB |

Energies

Energy Value Units
SCF Done: -1048.57941885 Eh

Energy Value Units
HF -1048.5794188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9405 3.8625 2.0178 8.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9313 -142.8367 -134.1007 -9.2409 1.4547 9.8171

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1048.64900929 Eh

Energy Value Units
HF -1048.6490093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8651 3.6534 2.0552 8.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8587 -142.5893 -133.6115 -9.6336 1.4141 9.7711

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