GENERAL INFO

Title: ferimzone_E_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402566
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: -801.706172250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 -1.9569 0.4358 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5741 -111.1111 -108.6968 2.9944 -1.6087 -0.9601

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Energies

Energy Value Units
SCF Done: -801.706172250 Eh
Zero-point correction 0.304271 Eh
Thermal correction to Energy 0.323260 Eh
Thermal correction to Enthalpy 0.324204 Eh
Thermal correction to Gibbs Free Energy 0.255053 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 -801.381969 Eh
Sum of electronic and thermal Free Energies -801.451119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 -1.9569 0.4358 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5741 -111.1111 -108.6968 2.9944 -1.6087 -0.9601

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Energies

Energy Value Units
SCF Done: -801.706172250 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 -1.9569 0.4358 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5741 -111.1111 -108.6968 2.9944 -1.6087 -0.9601

JOB |

Energies

Energy Value Units
SCF Done: -801.706172250 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 -1.9569 0.4358 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5741 -111.1111 -108.6968 2.9944 -1.6087 -0.9601

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.760894830 Eh

Energy Value Units
HF -801.7608948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5740 -1.8768 0.4338 2.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8808 -110.8775 -108.6194 3.0985 -1.5156 -0.9437

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