GENERAL INFO

Title: atrazine_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403232
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: -1047.52850617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5999 5.4800 -0.1579 7.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4493 -86.9809 -92.7191 14.0229 0.2491 -0.2514

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Energies

Energy Value Units
SCF Done: -1047.52850617 Eh
Zero-point correction 0.229393 Eh
Thermal correction to Energy 0.244462 Eh
Thermal correction to Enthalpy 0.245406 Eh
Thermal correction to Gibbs Free Energy 0.185460 Eh
Sum of electronic and zero-point Energies -1047.299113 Eh
Sum of electronic and thermal Energies -1047.284044 Eh
Sum of electronic and thermal Enthalpies -1047.283100 Eh
Sum of electronic and thermal Free Energies -1047.343046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5999 5.4800 -0.1579 7.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4493 -86.9809 -92.7191 14.0229 0.2491 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -1047.52850617 Eh

Energy Value Units
HF -1047.5285062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5999 5.4800 -0.1579 7.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4493 -86.9809 -92.7191 14.0229 0.2491 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -1047.52850617 Eh

Energy Value Units
HF -1047.5285062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5999 5.4800 -0.1579 7.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4493 -86.9809 -92.7191 14.0229 0.2491 -0.2514

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1047.57352616 Eh

Energy Value Units
HF -1047.5735262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5385 5.4088 -0.1695 7.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1075 -86.5617 -92.4113 13.8827 0.2834 -0.2663

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