GENERAL INFO

Title: imazapyr_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431248
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: -894.694049420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2914 2.3302 -1.6262 7.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3084 -110.7915 -116.9139 -14.3667 4.0450 -4.3660

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Energies

Energy Value Units
SCF Done: -894.694049420 Eh
Zero-point correction 0.270002 Eh
Thermal correction to Energy 0.287783 Eh
Thermal correction to Enthalpy 0.288727 Eh
Thermal correction to Gibbs Free Energy 0.223895 Eh
Sum of electronic and zero-point Energies -894.424047 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 -894.470154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2914 2.3302 -1.6262 7.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3084 -110.7914 -116.9139 -14.3667 4.0450 -4.3660

JOB |

Energies

Energy Value Units
SCF Done: -894.694049420 Eh

Energy Value Units
HF -894.6940494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2914 2.3303 -1.6262 7.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3084 -110.7915 -116.9139 -14.3667 4.0450 -4.3660

JOB |

Energies

Energy Value Units
SCF Done: -894.694049420 Eh

Energy Value Units
HF -894.6940494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2914 2.3303 -1.6262 7.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3084 -110.7915 -116.9139 -14.3667 4.0450 -4.3660

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.753085884 Eh

Energy Value Units
HF -894.7530859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2847 2.2507 -1.6767 7.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3777 -110.6696 -116.4738 -14.2133 3.8116 -4.5037

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