GENERAL INFO

Title: atrazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403231
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1047.52075094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 -6.4147 0.5706 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8161 -97.1167 -93.2952 -0.5122 -1.1312 -0.2297

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Energies

Energy Value Units
SCF Done: -1047.52075094 Eh
Zero-point correction 0.229442 Eh
Thermal correction to Energy 0.244384 Eh
Thermal correction to Enthalpy 0.245329 Eh
Thermal correction to Gibbs Free Energy 0.185938 Eh
Sum of electronic and zero-point Energies -1047.291309 Eh
Sum of electronic and thermal Energies -1047.276367 Eh
Sum of electronic and thermal Enthalpies -1047.275422 Eh
Sum of electronic and thermal Free Energies -1047.334813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 -6.4147 0.5706 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8160 -97.1167 -93.2952 -0.5122 -1.1312 -0.2297

JOB |

Energies

Energy Value Units
SCF Done: -1047.52075094 Eh

Energy Value Units
HF -1047.5207509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 -6.4147 0.5706 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8161 -97.1167 -93.2952 -0.5122 -1.1312 -0.2297

JOB |

Energies

Energy Value Units
SCF Done: -1047.52075094 Eh

Energy Value Units
HF -1047.5207509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 -6.4147 0.5706 6.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8161 -97.1167 -93.2952 -0.5122 -1.1312 -0.2297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.56555426 Eh

Energy Value Units
HF -1047.5655543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6767 -6.3419 0.5658 6.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7116 -96.5839 -92.9769 -0.5415 -1.2545 -0.2625

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