GENERAL INFO

Title: imazapyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431252
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -894.693641245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4426 1.8234 -1.5650 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7466 -113.6565 -115.5014 -15.2063 1.8959 -6.9748

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Energies

Energy Value Units
SCF Done: -894.693641245 Eh
Zero-point correction 0.270067 Eh
Thermal correction to Energy 0.287838 Eh
Thermal correction to Enthalpy 0.288782 Eh
Thermal correction to Gibbs Free Energy 0.223978 Eh
Sum of electronic and zero-point Energies -894.423574 Eh
Sum of electronic and thermal Energies -894.405803 Eh
Sum of electronic and thermal Enthalpies -894.404859 Eh
Sum of electronic and thermal Free Energies -894.469663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4426 1.8235 -1.5650 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7467 -113.6565 -115.5014 -15.2063 1.8959 -6.9748

JOB |

Energies

Energy Value Units
SCF Done: -894.693641245 Eh

Energy Value Units
HF -894.6936412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4426 1.8235 -1.5650 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7466 -113.6565 -115.5014 -15.2063 1.8959 -6.9748

JOB |

Energies

Energy Value Units
SCF Done: -894.693641245 Eh

Energy Value Units
HF -894.6936412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4426 1.8235 -1.5650 6.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7466 -113.6565 -115.5014 -15.2063 1.8959 -6.9748

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.752931257 Eh

Energy Value Units
HF -894.7529313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4176 1.7373 -1.6101 6.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8640 -113.5408 -115.0551 -15.0695 1.6916 -7.0410

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