GENERAL INFO

Title: propazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403053
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16ClN5
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: -1086.85951609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -7.2274 -0.3098 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079

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Energies

Energy Value Units
SCF Done: -1086.85951609 Eh
Zero-point correction 0.257226 Eh
Thermal correction to Energy 0.273513 Eh
Thermal correction to Enthalpy 0.274457 Eh
Thermal correction to Gibbs Free Energy 0.212193 Eh
Sum of electronic and zero-point Energies -1086.602290 Eh
Sum of electronic and thermal Energies -1086.586003 Eh
Sum of electronic and thermal Enthalpies -1086.585059 Eh
Sum of electronic and thermal Free Energies -1086.647323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -7.2274 -0.3098 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4766 -109.0761 -99.6165 0.7843 0.0314 0.6079

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951609 Eh

Energy Value Units
HF -1086.8595161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -7.2274 -0.3098 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951609 Eh

Energy Value Units
HF -1086.8595161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 -7.2274 -0.3098 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4766 -109.0761 -99.6165 0.7842 0.0314 0.6079

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.90672196 Eh

Energy Value Units
HF -1086.906722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 -7.1285 -0.3323 7.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2538 -108.5389 -99.3142 0.7768 0.0289 0.6733

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