GENERAL INFO

Title: imazapyr_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431247
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: -894.693688356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 1.0668 -2.3774 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3256 -114.5708 -116.3281 21.3572 9.0936 -9.0646

JOB |

Energies

Energy Value Units
SCF Done: -894.693688356 Eh
Zero-point correction 0.270249 Eh
Thermal correction to Energy 0.287920 Eh
Thermal correction to Enthalpy 0.288865 Eh
Thermal correction to Gibbs Free Energy 0.224354 Eh
Sum of electronic and zero-point Energies -894.423439 Eh
Sum of electronic and thermal Energies -894.405768 Eh
Sum of electronic and thermal Enthalpies -894.404824 Eh
Sum of electronic and thermal Free Energies -894.469334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 1.0668 -2.3774 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3256 -114.5708 -116.3281 21.3572 9.0936 -9.0646

JOB |

Energies

Energy Value Units
SCF Done: -894.693688356 Eh

Energy Value Units
HF -894.6936884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 1.0668 -2.3774 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3256 -114.5708 -116.3281 21.3572 9.0936 -9.0646

JOB |

Energies

Energy Value Units
SCF Done: -894.693688356 Eh

Energy Value Units
HF -894.6936884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 1.0668 -2.3774 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3256 -114.5708 -116.3281 21.3572 9.0936 -9.0646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -894.752650252 Eh

Energy Value Units
HF -894.7526503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6541 0.9920 -2.4163 6.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6555 -114.4113 -115.8898 21.2772 9.0678 -9.0148

Report data Creative Commons License
This HTML file Creative Commons License