GENERAL INFO

Title: hexazinone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403140
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H20N4O2
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

JOB |

Energies

Energy Value Units
SCF Done: -839.131077607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9349 -5.4493 1.2305 8.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9483 -129.3663 -106.0815 -9.5952 1.4658 2.4324

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Energies

Energy Value Units
SCF Done: -839.131077607 Eh
Zero-point correction 0.326703 Eh
Thermal correction to Energy 0.343939 Eh
Thermal correction to Enthalpy 0.344883 Eh
Thermal correction to Gibbs Free Energy 0.282144 Eh
Sum of electronic and zero-point Energies -838.804375 Eh
Sum of electronic and thermal Energies -838.787139 Eh
Sum of electronic and thermal Enthalpies -838.786195 Eh
Sum of electronic and thermal Free Energies -838.848934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9349 -5.4493 1.2305 8.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9483 -129.3663 -106.0815 -9.5952 1.4658 2.4324

JOB |

Energies

Energy Value Units
SCF Done: -839.131077607 Eh

Energy Value Units
HF -839.1310776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9349 -5.4493 1.2305 8.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9483 -129.3663 -106.0815 -9.5952 1.4658 2.4324

JOB |

Energies

Energy Value Units
SCF Done: -839.131077607 Eh

Energy Value Units
HF -839.1310776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9349 -5.4493 1.2305 8.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9483 -129.3663 -106.0815 -9.5952 1.4658 2.4324

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -839.187008959 Eh

Energy Value Units
HF -839.187009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9292 -5.3682 1.2165 8.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0044 -128.9523 -105.8538 -9.4712 1.4025 2.3890

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