GENERAL INFO

Title: propazine_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403054
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

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Energies

Energy Value Units
SCF Done: -1086.85951565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 -7.2283 -0.3129 7.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4661 -109.0827 -99.6153 -0.6821 -0.0269 0.6066

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Energies

Energy Value Units
SCF Done: -1086.85951565 Eh
Zero-point correction 0.257212 Eh
Thermal correction to Energy 0.273507 Eh
Thermal correction to Enthalpy 0.274451 Eh
Thermal correction to Gibbs Free Energy 0.212137 Eh
Sum of electronic and zero-point Energies -1086.602303 Eh
Sum of electronic and thermal Energies -1086.586008 Eh
Sum of electronic and thermal Enthalpies -1086.585064 Eh
Sum of electronic and thermal Free Energies -1086.647379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 -7.2283 -0.3129 7.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4661 -109.0827 -99.6153 -0.6821 -0.0269 0.6066

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Energies

Energy Value Units
SCF Done: -1086.85951565 Eh

Energy Value Units
HF -1086.8595156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 -7.2283 -0.3129 7.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4661 -109.0827 -99.6153 -0.6822 -0.0269 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -1086.85951565 Eh

Energy Value Units
HF -1086.8595156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 -7.2283 -0.3129 7.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4661 -109.0827 -99.6153 -0.6822 -0.0269 0.6066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1086.90672213 Eh

Energy Value Units
HF -1086.9067221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1602 -7.1295 -0.3353 7.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2433 -108.5455 -99.3130 -0.6756 -0.0247 0.6719

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