GENERAL INFO

Title: imazapyr_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431249
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: -894.694049428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2915 2.3298 -1.6261 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3066 -110.7937 -116.9138 -14.3704 4.0437 -4.3687

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Energies

Energy Value Units
SCF Done: -894.694049428 Eh
Zero-point correction 0.270001 Eh
Thermal correction to Energy 0.287782 Eh
Thermal correction to Enthalpy 0.288726 Eh
Thermal correction to Gibbs Free Energy 0.223893 Eh
Sum of electronic and zero-point Energies -894.424048 Eh
Sum of electronic and thermal Energies -894.406267 Eh
Sum of electronic and thermal Enthalpies -894.405323 Eh
Sum of electronic and thermal Free Energies -894.470157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2915 2.3298 -1.6261 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3065 -110.7937 -116.9138 -14.3704 4.0437 -4.3687

JOB |

Energies

Energy Value Units
SCF Done: -894.694049428 Eh

Energy Value Units
HF -894.6940494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2915 2.3298 -1.6261 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3065 -110.7937 -116.9138 -14.3704 4.0437 -4.3687

JOB |

Energies

Energy Value Units
SCF Done: -894.694049428 Eh

Energy Value Units
HF -894.6940494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2915 2.3298 -1.6261 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3065 -110.7937 -116.9138 -14.3704 4.0437 -4.3687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.753085593 Eh

Energy Value Units
HF -894.7530856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2848 2.2503 -1.6767 7.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3759 -110.6718 -116.4736 -14.2170 3.8103 -4.5064

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