GENERAL INFO

Title: ferimzone_Z_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402546
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: -801.700005769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2286 0.7207 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221

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Energies

Energy Value Units
SCF Done: -801.700005769 Eh
Zero-point correction 0.304318 Eh
Thermal correction to Energy 0.323284 Eh
Thermal correction to Enthalpy 0.324229 Eh
Thermal correction to Gibbs Free Energy 0.254969 Eh
Sum of electronic and zero-point Energies -801.395688 Eh
Sum of electronic and thermal Energies -801.376721 Eh
Sum of electronic and thermal Enthalpies -801.375777 Eh
Sum of electronic and thermal Free Energies -801.445036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2286 0.7207 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221

JOB |

Energies

Energy Value Units
SCF Done: -801.700005769 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2286 0.7207 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221

JOB |

Energies

Energy Value Units
SCF Done: -801.700005769 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.2286 0.7207 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.754568319 Eh

Energy Value Units
HF -801.7545683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 2.1512 0.7140 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5003 -110.7812 -108.7945 3.9377 2.1841 1.1921

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