GENERAL INFO

Title: atrazine_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403228
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: -1047.52166877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 5.8551 -0.0189 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6886 -87.9771 -92.8242 14.4034 -0.1594 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -1047.52166877 Eh
Zero-point correction 0.229265 Eh
Thermal correction to Energy 0.244365 Eh
Thermal correction to Enthalpy 0.245309 Eh
Thermal correction to Gibbs Free Energy 0.185587 Eh
Sum of electronic and zero-point Energies -1047.292404 Eh
Sum of electronic and thermal Energies -1047.277304 Eh
Sum of electronic and thermal Enthalpies -1047.276360 Eh
Sum of electronic and thermal Free Energies -1047.336082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 5.8551 -0.0189 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6886 -87.9771 -92.8242 14.4034 -0.1594 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -1047.52166877 Eh

Energy Value Units
HF -1047.5216688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 5.8551 -0.0189 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6885 -87.9771 -92.8242 14.4034 -0.1594 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -1047.52166877 Eh

Energy Value Units
HF -1047.5216688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 5.8551 -0.0189 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6885 -87.9771 -92.8242 14.4034 -0.1594 -0.3346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1047.56660693 Eh

Energy Value Units
HF -1047.5666069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4054 5.7848 -0.0361 7.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3618 -87.5364 -92.5151 14.2751 -0.1074 -0.3476

Report data Creative Commons License
This HTML file Creative Commons License