GENERAL INFO

Title: propazine_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403052
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: -1086.85951209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -7.2288 -0.3109 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4600 -109.0981 -99.6157 -0.0372 -0.0005 0.6073

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Energies

Energy Value Units
SCF Done: -1086.85951209 Eh
Zero-point correction 0.257195 Eh
Thermal correction to Energy 0.273499 Eh
Thermal correction to Enthalpy 0.274443 Eh
Thermal correction to Gibbs Free Energy 0.212153 Eh
Sum of electronic and zero-point Energies -1086.602317 Eh
Sum of electronic and thermal Energies -1086.586013 Eh
Sum of electronic and thermal Enthalpies -1086.585069 Eh
Sum of electronic and thermal Free Energies -1086.647359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -7.2288 -0.3109 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4600 -109.0981 -99.6157 -0.0372 -0.0005 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951209 Eh

Energy Value Units
HF -1086.8595121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -7.2288 -0.3109 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4600 -109.0981 -99.6157 -0.0372 -0.0005 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951209 Eh

Energy Value Units
HF -1086.8595121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -7.2288 -0.3109 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4600 -109.0981 -99.6157 -0.0372 -0.0005 0.6073

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.90671958 Eh

Energy Value Units
HF -1086.9067196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -7.1298 -0.3334 7.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2373 -108.5608 -99.3135 -0.0368 -0.0004 0.6720

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