GENERAL INFO

Title: simazine_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403042
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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: -1008.19763341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6496 2.1428 -0.3526 6.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0215 -68.3584 -86.1084 7.9918 -0.0694 -1.2734

JOB |

Energies

Energy Value Units
SCF Done: -1008.19763341 Eh
Zero-point correction 0.201807 Eh
Thermal correction to Energy 0.215446 Eh
Thermal correction to Enthalpy 0.216390 Eh
Thermal correction to Gibbs Free Energy 0.159994 Eh
Sum of electronic and zero-point Energies -1007.995827 Eh
Sum of electronic and thermal Energies -1007.982188 Eh
Sum of electronic and thermal Enthalpies -1007.981244 Eh
Sum of electronic and thermal Free Energies -1008.037639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6496 2.1428 -0.3526 6.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0215 -68.3584 -86.1084 7.9918 -0.0694 -1.2734

JOB |

Energies

Energy Value Units
SCF Done: -1008.19763341 Eh

Energy Value Units
HF -1008.1976334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6496 2.1428 -0.3526 6.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0215 -68.3584 -86.1084 7.9918 -0.0694 -1.2734

JOB |

Energies

Energy Value Units
SCF Done: -1008.19763341 Eh

Energy Value Units
HF -1008.1976334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6496 2.1428 -0.3526 6.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0215 -68.3584 -86.1084 7.9918 -0.0694 -1.2734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1008.24039004 Eh

Energy Value Units
HF -1008.24039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5624 2.1170 -0.3577 6.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5269 -68.1099 -85.7939 7.9376 -0.0583 -1.3117

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