GENERAL INFO

Title: atrazine_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403230
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: -1047.52180146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 3.4119 -0.1406 7.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7522 -77.5109 -93.3205 -11.0657 0.3820 -1.3141

JOB |

Energies

Energy Value Units
SCF Done: -1047.52180146 Eh
Zero-point correction 0.229477 Eh
Thermal correction to Energy 0.244382 Eh
Thermal correction to Enthalpy 0.245326 Eh
Thermal correction to Gibbs Free Energy 0.186457 Eh
Sum of electronic and zero-point Energies -1047.292324 Eh
Sum of electronic and thermal Energies -1047.277419 Eh
Sum of electronic and thermal Enthalpies -1047.276475 Eh
Sum of electronic and thermal Free Energies -1047.335345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 3.4119 -0.1406 7.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7521 -77.5109 -93.3205 -11.0657 0.3820 -1.3141

JOB |

Energies

Energy Value Units
SCF Done: -1047.52180146 Eh

Energy Value Units
HF -1047.5218015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 3.4119 -0.1406 7.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7522 -77.5109 -93.3205 -11.0657 0.3820 -1.3141

JOB |

Energies

Energy Value Units
SCF Done: -1047.52180146 Eh

Energy Value Units
HF -1047.5218015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 3.4119 -0.1406 7.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7522 -77.5109 -93.3205 -11.0657 0.3820 -1.3141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.56664189 Eh

Energy Value Units
HF -1047.5666419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3940 3.3693 -0.1753 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2986 -77.2182 -92.9967 -10.9841 0.3168 -1.3782

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