GENERAL INFO

Title: imazapyr_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431246
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15N3O3
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: -894.694565383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5936 1.2430 -2.3440 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4085 -118.5794 -115.7908 21.0685 7.0418 -9.5766

JOB |

Energies

Energy Value Units
SCF Done: -894.694565383 Eh
Zero-point correction 0.269929 Eh
Thermal correction to Energy 0.287722 Eh
Thermal correction to Enthalpy 0.288666 Eh
Thermal correction to Gibbs Free Energy 0.223669 Eh
Sum of electronic and zero-point Energies -894.424636 Eh
Sum of electronic and thermal Energies -894.406844 Eh
Sum of electronic and thermal Enthalpies -894.405899 Eh
Sum of electronic and thermal Free Energies -894.470896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5936 1.2430 -2.3440 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4085 -118.5794 -115.7908 21.0685 7.0418 -9.5766

JOB |

Energies

Energy Value Units
SCF Done: -894.694565383 Eh

Energy Value Units
HF -894.6945654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5936 1.2430 -2.3440 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4085 -118.5794 -115.7908 21.0685 7.0418 -9.5766

JOB |

Energies

Energy Value Units
SCF Done: -894.694565383 Eh

Energy Value Units
HF -894.6945654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5936 1.2430 -2.3440 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4085 -118.5794 -115.7908 21.0685 7.0418 -9.5766

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.753590456 Eh

Energy Value Units
HF -894.7535905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5590 1.1523 -2.3860 6.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6076 -118.4449 -115.3540 20.9714 7.0031 -9.5295

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