GENERAL INFO

Title: imazamox_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431270
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: -1048.58095913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8872 -0.3187 -1.8229 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5537 -137.5756 -127.9102 31.3130 -0.2554 -6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1048.58095913 Eh
Zero-point correction 0.330583 Eh
Thermal correction to Energy 0.351589 Eh
Thermal correction to Enthalpy 0.352533 Eh
Thermal correction to Gibbs Free Energy 0.280568 Eh
Sum of electronic and zero-point Energies -1048.250376 Eh
Sum of electronic and thermal Energies -1048.229370 Eh
Sum of electronic and thermal Enthalpies -1048.228426 Eh
Sum of electronic and thermal Free Energies -1048.300391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8872 -0.3186 -1.8229 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5537 -137.5756 -127.9102 31.3130 -0.2554 -6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1048.58095913 Eh

Energy Value Units
HF -1048.5809591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8872 -0.3187 -1.8229 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5537 -137.5756 -127.9102 31.3130 -0.2554 -6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1048.58095913 Eh

Energy Value Units
HF -1048.5809591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8872 -0.3187 -1.8229 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5537 -137.5756 -127.9102 31.3130 -0.2554 -6.7156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.64996828 Eh

Energy Value Units
HF -1048.6499683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9190 -0.3211 -1.9260 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0784 -137.4523 -127.6126 30.6323 -0.0040 -6.7053

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