GENERAL INFO

Title: penflufen_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423903
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.05148897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 5.0922 -5.5049 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148897 Eh
Zero-point correction 0.395119 Eh
Thermal correction to Energy 0.418583 Eh
Thermal correction to Enthalpy 0.419527 Eh
Thermal correction to Gibbs Free Energy 0.341285 Eh
Sum of electronic and zero-point Energies -1039.656370 Eh
Sum of electronic and thermal Energies -1039.632906 Eh
Sum of electronic and thermal Enthalpies -1039.631962 Eh
Sum of electronic and thermal Free Energies -1039.710204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 5.0922 -5.5049 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148897 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 5.0922 -5.5049 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148897 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2301 5.0922 -5.5049 7.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12016176 Eh

Energy Value Units
HF -1040.1201618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2706 5.1000 -5.5531 7.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3380 -139.8275 -140.2971 2.5755 -11.4659 2.3491

Report data Creative Commons License
This HTML file Creative Commons License