GENERAL INFO

Title: ferimzone_Z_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402549
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -801.706172260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 -1.9567 0.4355 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5743 -111.1116 -108.6957 2.9942 -1.6077 -0.9582

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Energies

Energy Value Units
SCF Done: -801.706172260 Eh
Zero-point correction 0.304272 Eh
Thermal correction to Energy 0.323260 Eh
Thermal correction to Enthalpy 0.324204 Eh
Thermal correction to Gibbs Free Energy 0.255055 Eh
Sum of electronic and zero-point Energies -801.401901 Eh
Sum of electronic and thermal Energies -801.382913 Eh
Sum of electronic and thermal Enthalpies -801.381968 Eh
Sum of electronic and thermal Free Energies -801.451117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 -1.9567 0.4355 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5743 -111.1116 -108.6957 2.9942 -1.6077 -0.9582

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Energies

Energy Value Units
SCF Done: -801.706172260 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 -1.9567 0.4355 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5743 -111.1116 -108.6957 2.9942 -1.6077 -0.9582

JOB |

Energies

Energy Value Units
SCF Done: -801.706172260 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 -1.9567 0.4355 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5743 -111.1116 -108.6957 2.9942 -1.6077 -0.9582

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.760894717 Eh

Energy Value Units
HF -801.7608947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5740 -1.8766 0.4334 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8810 -110.8780 -108.6184 3.0983 -1.5147 -0.9418

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