GENERAL INFO

Title: imazamox_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431269
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: -1048.58124960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9198 -0.2622 1.8950 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9781 -140.4186 -130.6645 -29.5681 0.7836 10.2330

JOB |

Energies

Energy Value Units
SCF Done: -1048.58124960 Eh
Zero-point correction 0.331046 Eh
Thermal correction to Energy 0.352831 Eh
Thermal correction to Enthalpy 0.353775 Eh
Thermal correction to Gibbs Free Energy 0.279251 Eh
Sum of electronic and zero-point Energies -1048.250204 Eh
Sum of electronic and thermal Energies -1048.228419 Eh
Sum of electronic and thermal Enthalpies -1048.227475 Eh
Sum of electronic and thermal Free Energies -1048.301999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9198 -0.2622 1.8950 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9781 -140.4186 -130.6645 -29.5681 0.7836 10.2330

JOB |

Energies

Energy Value Units
SCF Done: -1048.58124960 Eh

Energy Value Units
HF -1048.5812496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9198 -0.2622 1.8950 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9781 -140.4186 -130.6645 -29.5681 0.7836 10.2330

JOB |

Energies

Energy Value Units
SCF Done: -1048.58124960 Eh

Energy Value Units
HF -1048.5812496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9198 -0.2622 1.8950 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9781 -140.4186 -130.6645 -29.5681 0.7836 10.2330

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.65024170 Eh

Energy Value Units
HF -1048.6502417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9703 -0.2538 1.9237 5.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4963 -140.2963 -130.3538 -28.8296 0.7410 10.2676

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