GENERAL INFO

Title: simazine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403043
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: -1008.19697393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 -5.5011 -0.4125 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6868 -84.1524 -86.5280 9.3902 0.7557 1.2925

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Energies

Energy Value Units
SCF Done: -1008.19697393 Eh
Zero-point correction 0.201947 Eh
Thermal correction to Energy 0.215466 Eh
Thermal correction to Enthalpy 0.216410 Eh
Thermal correction to Gibbs Free Energy 0.160380 Eh
Sum of electronic and zero-point Energies -1007.995027 Eh
Sum of electronic and thermal Energies -1007.981508 Eh
Sum of electronic and thermal Enthalpies -1007.980563 Eh
Sum of electronic and thermal Free Energies -1008.036594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 -5.5011 -0.4125 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6868 -84.1524 -86.5280 9.3902 0.7557 1.2925

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Energies

Energy Value Units
SCF Done: -1008.19697393 Eh

Energy Value Units
HF -1008.1969739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 -5.5011 -0.4125 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6868 -84.1524 -86.5280 9.3902 0.7557 1.2925

JOB |

Energies

Energy Value Units
SCF Done: -1008.19697393 Eh

Energy Value Units
HF -1008.1969739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9943 -5.5011 -0.4125 6.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6868 -84.1524 -86.5280 9.3902 0.7557 1.2925

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1008.23959660 Eh

Energy Value Units
HF -1008.2395966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9684 -5.4267 -0.4268 6.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4995 -83.6996 -86.2151 9.2656 0.7264 1.3368

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