GENERAL INFO

Title: simazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403045
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: -1008.19765851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 0.0001 -0.0000 6.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2405 -66.4826 -86.2347 -0.0004 0.0002 -3.0661

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Energies

Energy Value Units
SCF Done: -1008.19765851 Eh
Zero-point correction 0.201919 Eh
Thermal correction to Energy 0.215461 Eh
Thermal correction to Enthalpy 0.216406 Eh
Thermal correction to Gibbs Free Energy 0.160359 Eh
Sum of electronic and zero-point Energies -1007.995740 Eh
Sum of electronic and thermal Energies -1007.982197 Eh
Sum of electronic and thermal Enthalpies -1007.981253 Eh
Sum of electronic and thermal Free Energies -1008.037300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 0.0001 -0.0000 6.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2405 -66.4826 -86.2347 -0.0004 0.0002 -3.0661

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Energies

Energy Value Units
SCF Done: -1008.19765851 Eh

Energy Value Units
HF -1008.1976585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 0.0001 -0.0000 6.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2405 -66.4826 -86.2347 -0.0004 0.0002 -3.0661

JOB |

Energies

Energy Value Units
SCF Done: -1008.19765851 Eh

Energy Value Units
HF -1008.1976585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 0.0001 -0.0000 6.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2405 -66.4826 -86.2347 -0.0004 0.0002 -3.0661

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1008.24031758 Eh

Energy Value Units
HF -1008.2403176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8315 0.0001 -0.0000 6.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7361 -66.2604 -85.9204 -0.0004 0.0002 -3.1280

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