GENERAL INFO

Title: simazine_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298452
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

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Energies

Energy Value Units
SCF Done: -1008.19773597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9089 -0.0012 -0.6023 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016

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Energies

Energy Value Units
SCF Done: -1008.19773597 Eh
Zero-point correction 0.201865 Eh
Thermal correction to Energy 0.215443 Eh
Thermal correction to Enthalpy 0.216387 Eh
Thermal correction to Gibbs Free Energy 0.159885 Eh
Sum of electronic and zero-point Energies -1007.995871 Eh
Sum of electronic and thermal Energies -1007.982293 Eh
Sum of electronic and thermal Enthalpies -1007.981349 Eh
Sum of electronic and thermal Free Energies -1008.037851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9089 -0.0012 -0.6023 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1008.19773597 Eh

Energy Value Units
HF -1008.197736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9089 -0.0012 -0.6023 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1008.19773597 Eh

Energy Value Units
HF -1008.197736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9089 -0.0012 -0.6023 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5601 -66.0565 -86.5306 -0.0030 0.6715 0.0016

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1008.24041399 Eh

Energy Value Units
HF -1008.240414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8147 -0.0011 -0.6138 6.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0660 -65.8194 -86.2194 -0.0029 0.7204 0.0015

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