GENERAL INFO

Title: imazapyr_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431251
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: -894.693945234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3890 1.3141 -2.1531 5.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340

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Energies

Energy Value Units
SCF Done: -894.693945234 Eh
Zero-point correction 0.269984 Eh
Thermal correction to Energy 0.287771 Eh
Thermal correction to Enthalpy 0.288716 Eh
Thermal correction to Gibbs Free Energy 0.223748 Eh
Sum of electronic and zero-point Energies -894.423961 Eh
Sum of electronic and thermal Energies -894.406174 Eh
Sum of electronic and thermal Enthalpies -894.405230 Eh
Sum of electronic and thermal Free Energies -894.470197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3890 1.3141 -2.1531 5.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340

JOB |

Energies

Energy Value Units
SCF Done: -894.693945234 Eh

Energy Value Units
HF -894.6939452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3890 1.3141 -2.1531 5.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340

JOB |

Energies

Energy Value Units
SCF Done: -894.693945234 Eh

Energy Value Units
HF -894.6939452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3890 1.3141 -2.1531 5.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -894.753234467 Eh

Energy Value Units
HF -894.7532345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3461 1.2246 -2.1872 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0519 -116.8966 -115.8394 19.3103 5.9200 -8.3079

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