GENERAL INFO

Title: simazine_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403041
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: -1008.19706086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 -5.7714 -0.0527 6.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4641 -84.9456 -86.0957 -7.6860 -1.5578 0.9593

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Energies

Energy Value Units
SCF Done: -1008.19706086 Eh
Zero-point correction 0.201608 Eh
Thermal correction to Energy 0.215315 Eh
Thermal correction to Enthalpy 0.216259 Eh
Thermal correction to Gibbs Free Energy 0.159454 Eh
Sum of electronic and zero-point Energies -1007.995452 Eh
Sum of electronic and thermal Energies -1007.981746 Eh
Sum of electronic and thermal Enthalpies -1007.980802 Eh
Sum of electronic and thermal Free Energies -1008.037607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 -5.7714 -0.0527 6.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4641 -84.9456 -86.0957 -7.6860 -1.5578 0.9593

JOB |

Energies

Energy Value Units
SCF Done: -1008.19706086 Eh

Energy Value Units
HF -1008.1970609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 -5.7714 -0.0527 6.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4641 -84.9456 -86.0957 -7.6860 -1.5578 0.9593

JOB |

Energies

Energy Value Units
SCF Done: -1008.19706086 Eh

Energy Value Units
HF -1008.1970609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 -5.7714 -0.0527 6.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4641 -84.9456 -86.0957 -7.6860 -1.5578 0.9593

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1008.23977384 Eh

Energy Value Units
HF -1008.2397738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5638 -5.6993 -0.0620 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2917 -84.4838 -85.7781 -7.5677 -1.5717 0.9884

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