GENERAL INFO

Title: ferimzone_E_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402563
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: -801.706172231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5119 1.9571 0.4377 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624

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Energies

Energy Value Units
SCF Done: -801.706172231 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 0.255050 Eh
Sum of electronic and zero-point Energies -801.401901 Eh
Sum of electronic and thermal Energies -801.382912 Eh
Sum of electronic and thermal Enthalpies -801.381968 Eh
Sum of electronic and thermal Free Energies -801.451122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5119 1.9571 0.4377 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624

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Energies

Energy Value Units
SCF Done: -801.706172231 Eh

Energy Value Units
HF -801.7061722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5119 1.9571 0.4377 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624

JOB |

Energies

Energy Value Units
SCF Done: -801.706172231 Eh

Energy Value Units
HF -801.7061722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5119 1.9571 0.4377 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.760894952 Eh

Energy Value Units
HF -801.760895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5739 1.8769 0.4356 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8811 -110.8766 -108.6213 3.0985 1.5183 0.9457

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