GENERAL INFO

Title: imazamox_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431266
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: -1048.58021210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6149 -0.6212 2.2096 7.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2580 -135.8795 -133.8042 -31.0433 3.9011 9.5509

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Energies

Energy Value Units
SCF Done: -1048.58021210 Eh
Zero-point correction 0.330214 Eh
Thermal correction to Energy 0.352336 Eh
Thermal correction to Enthalpy 0.353280 Eh
Thermal correction to Gibbs Free Energy 0.277252 Eh
Sum of electronic and zero-point Energies -1048.249998 Eh
Sum of electronic and thermal Energies -1048.227876 Eh
Sum of electronic and thermal Enthalpies -1048.226932 Eh
Sum of electronic and thermal Free Energies -1048.302960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6149 -0.6212 2.2096 7.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2580 -135.8796 -133.8042 -31.0433 3.9011 9.5509

JOB |

Energies

Energy Value Units
SCF Done: -1048.58021210 Eh

Energy Value Units
HF -1048.5802121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6149 -0.6212 2.2096 7.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2579 -135.8795 -133.8042 -31.0433 3.9011 9.5509

JOB |

Energies

Energy Value Units
SCF Done: -1048.58021210 Eh

Energy Value Units
HF -1048.5802121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6149 -0.6212 2.2096 7.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2580 -135.8796 -133.8042 -31.0433 3.9011 9.5509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.64935405 Eh

Energy Value Units
HF -1048.649354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5258 -0.6029 2.2595 7.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1971 -135.7615 -133.3192 -30.3295 3.8645 9.5149

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