GENERAL INFO

Title: atrazine_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403233
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14ClN5
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: -1047.52864229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2726 3.2539 -0.5060 7.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9045 -77.9842 -92.9478 10.8777 -0.1755 -1.6680

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Energies

Energy Value Units
SCF Done: -1047.52864229 Eh
Zero-point correction 0.229624 Eh
Thermal correction to Energy 0.244536 Eh
Thermal correction to Enthalpy 0.245480 Eh
Thermal correction to Gibbs Free Energy 0.186273 Eh
Sum of electronic and zero-point Energies -1047.299018 Eh
Sum of electronic and thermal Energies -1047.284106 Eh
Sum of electronic and thermal Enthalpies -1047.283162 Eh
Sum of electronic and thermal Free Energies -1047.342369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2726 3.2539 -0.5060 7.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9045 -77.9842 -92.9478 10.8778 -0.1755 -1.6680

JOB |

Energies

Energy Value Units
SCF Done: -1047.52864229 Eh

Energy Value Units
HF -1047.5286423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2726 3.2539 -0.5060 7.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9045 -77.9842 -92.9478 10.8777 -0.1755 -1.6680

JOB |

Energies

Energy Value Units
SCF Done: -1047.52864229 Eh

Energy Value Units
HF -1047.5286423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2726 3.2539 -0.5060 7.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9045 -77.9842 -92.9478 10.8777 -0.1755 -1.6680

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1047.57357929 Eh

Energy Value Units
HF -1047.5735793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1864 3.2103 -0.5226 6.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4336 -77.7088 -92.6377 10.7698 -0.1300 -1.7072

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