GENERAL INFO

Title: triadimefon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431804
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O2
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: -1318.32071688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -5.2922 2.2409 5.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3767 -131.0499 -124.2783 11.0407 -10.5409 7.4403

JOB |

Energies

Energy Value Units
SCF Done: -1318.32071688 Eh
Zero-point correction 0.284421 Eh
Thermal correction to Energy 0.303374 Eh
Thermal correction to Enthalpy 0.304318 Eh
Thermal correction to Gibbs Free Energy 0.234764 Eh
Sum of electronic and zero-point Energies -1318.036296 Eh
Sum of electronic and thermal Energies -1318.017343 Eh
Sum of electronic and thermal Enthalpies -1318.016398 Eh
Sum of electronic and thermal Free Energies -1318.085952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -5.2922 2.2409 5.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3767 -131.0499 -124.2783 11.0407 -10.5409 7.4403

JOB |

Energies

Energy Value Units
SCF Done: -1318.32071688 Eh

Energy Value Units
HF -1318.3207169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -5.2922 2.2409 5.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3767 -131.0499 -124.2783 11.0407 -10.5409 7.4403

JOB |

Energies

Energy Value Units
SCF Done: -1318.32071688 Eh

Energy Value Units
HF -1318.3207169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -5.2922 2.2409 5.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3767 -131.0499 -124.2783 11.0407 -10.5409 7.4403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1318.38433827 Eh

Energy Value Units
HF -1318.3843383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 -5.2469 2.1435 5.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3377 -130.6613 -123.8865 10.9916 -10.4382 7.2062

Report data Creative Commons License
This HTML file Creative Commons License