GENERAL INFO

Title: propazine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403055
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: -1086.85951583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -7.2275 -0.3103 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4736 -109.0773 -99.6160 0.7187 0.0288 0.6066

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Energies

Energy Value Units
SCF Done: -1086.85951583 Eh
Zero-point correction 0.257217 Eh
Thermal correction to Energy 0.273510 Eh
Thermal correction to Enthalpy 0.274454 Eh
Thermal correction to Gibbs Free Energy 0.212153 Eh
Sum of electronic and zero-point Energies -1086.602299 Eh
Sum of electronic and thermal Energies -1086.586006 Eh
Sum of electronic and thermal Enthalpies -1086.585062 Eh
Sum of electronic and thermal Free Energies -1086.647363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -7.2275 -0.3103 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4736 -109.0773 -99.6160 0.7187 0.0288 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951583 Eh

Energy Value Units
HF -1086.8595158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -7.2275 -0.3103 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4736 -109.0774 -99.6160 0.7188 0.0288 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951583 Eh

Energy Value Units
HF -1086.8595158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -7.2275 -0.3103 7.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4736 -109.0774 -99.6160 0.7188 0.0288 0.6066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1086.90672313 Eh

Energy Value Units
HF -1086.9067231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 -7.1286 -0.3328 7.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2508 -108.5403 -99.3137 0.7119 0.0265 0.6719

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