GENERAL INFO

Title: hexazinone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403139
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: -839.130689269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7213 3.4741 1.9237 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8393 -127.0029 -107.5042 -2.5522 -1.5855 -5.8357

JOB |

Energies

Energy Value Units
SCF Done: -839.130689270 Eh
Zero-point correction 0.326275 Eh
Thermal correction to Energy 0.343708 Eh
Thermal correction to Enthalpy 0.344652 Eh
Thermal correction to Gibbs Free Energy 0.281073 Eh
Sum of electronic and zero-point Energies -838.804414 Eh
Sum of electronic and thermal Energies -838.786981 Eh
Sum of electronic and thermal Enthalpies -838.786037 Eh
Sum of electronic and thermal Free Energies -838.849617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7213 3.4741 1.9237 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8393 -127.0029 -107.5042 -2.5522 -1.5855 -5.8357

JOB |

Energies

Energy Value Units
SCF Done: -839.130689269 Eh

Energy Value Units
HF -839.1306893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7213 3.4741 1.9237 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8393 -127.0029 -107.5042 -2.5522 -1.5855 -5.8357

JOB |

Energies

Energy Value Units
SCF Done: -839.130689269 Eh

Energy Value Units
HF -839.1306893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7213 3.4741 1.9237 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8393 -127.0029 -107.5042 -2.5522 -1.5855 -5.8357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -839.186610321 Eh

Energy Value Units
HF -839.1866103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7023 3.4094 1.8977 8.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9472 -126.6449 -107.2476 -2.4813 -1.5180 -5.7375

Report data Creative Commons License
This HTML file Creative Commons License