GENERAL INFO

Title: ferimzone_E_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402559
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4
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

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Energies

Energy Value Units
SCF Done: -801.700005773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2288 0.7219 2.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2294 -111.0174 -108.8958 3.8520 2.3021 1.2216

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Energies

Energy Value Units
SCF Done: -801.700005773 Eh
Zero-point correction 0.304317 Eh
Thermal correction to Energy 0.323284 Eh
Thermal correction to Enthalpy 0.324228 Eh
Thermal correction to Gibbs Free Energy 0.254965 Eh
Sum of electronic and zero-point Energies -801.395689 Eh
Sum of electronic and thermal Energies -801.376722 Eh
Sum of electronic and thermal Enthalpies -801.375778 Eh
Sum of electronic and thermal Free Energies -801.445041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2288 0.7219 2.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2294 -111.0174 -108.8958 3.8520 2.3021 1.2216

JOB |

Energies

Energy Value Units
SCF Done: -801.700005773 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2288 0.7219 2.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2294 -111.0174 -108.8958 3.8520 2.3020 1.2216

JOB |

Energies

Energy Value Units
SCF Done: -801.700005773 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2288 0.7219 2.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2294 -111.0174 -108.8958 3.8520 2.3020 1.2216

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.754568006 Eh

Energy Value Units
HF -801.754568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 2.1514 0.7152 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5021 -110.7809 -108.7950 3.9384 2.1872 1.1915

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