GENERAL INFO

Title: atrazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298577
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14ClN5
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: -1047.52864228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2732 3.2533 -0.5041 7.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629

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Energies

Energy Value Units
SCF Done: -1047.52864228 Eh
Zero-point correction 0.229625 Eh
Thermal correction to Energy 0.244539 Eh
Thermal correction to Enthalpy 0.245483 Eh
Thermal correction to Gibbs Free Energy 0.186262 Eh
Sum of electronic and zero-point Energies -1047.299017 Eh
Sum of electronic and thermal Energies -1047.284104 Eh
Sum of electronic and thermal Enthalpies -1047.283159 Eh
Sum of electronic and thermal Free Energies -1047.342380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2732 3.2533 -0.5041 7.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629

JOB |

Energies

Energy Value Units
SCF Done: -1047.52864228 Eh

Energy Value Units
HF -1047.5286423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2732 3.2533 -0.5041 7.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629

JOB |

Energies

Energy Value Units
SCF Done: -1047.52864228 Eh

Energy Value Units
HF -1047.5286423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2732 3.2533 -0.5041 7.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9055 -77.9815 -92.9494 -10.8728 0.1737 -1.6629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.57358123 Eh

Energy Value Units
HF -1047.5735812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1870 3.2098 -0.5207 6.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4346 -77.7062 -92.6392 -10.7650 0.1283 -1.7022

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