GENERAL INFO

Title: ferimzone_Z_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402547
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

JOB |

Energies

Energy Value Units
SCF Done: -801.700005767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 2.2288 0.7211 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2272 -111.0172 -108.8963 3.8518 2.3005 1.2230

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Energies

Energy Value Units
SCF Done: -801.700005767 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 0.254966 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 -801.445040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 2.2288 0.7211 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2272 -111.0172 -108.8963 3.8518 2.3005 1.2230

JOB |

Energies

Energy Value Units
SCF Done: -801.700005767 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 2.2288 0.7211 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2272 -111.0172 -108.8963 3.8518 2.3005 1.2230

JOB |

Energies

Energy Value Units
SCF Done: -801.700005767 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 2.2288 0.7211 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2272 -111.0172 -108.8963 3.8518 2.3005 1.2230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.754568000 Eh

Energy Value Units
HF -801.754568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 2.1514 0.7144 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4999 -110.7808 -108.7956 3.9382 2.1857 1.1929

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