GENERAL INFO

Title: penflufen_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423904
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: -1040.05148898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 5.0938 -5.5039 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0769 -139.9906 -140.7958 2.7870 -11.5333 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148898 Eh
Zero-point correction 0.395118 Eh
Thermal correction to Energy 0.418583 Eh
Thermal correction to Enthalpy 0.419527 Eh
Thermal correction to Gibbs Free Energy 0.341282 Eh
Sum of electronic and zero-point Energies -1039.656371 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 -1039.710207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 5.0938 -5.5039 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0769 -139.9906 -140.7958 2.7870 -11.5333 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148898 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 5.0938 -5.5039 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0769 -139.9906 -140.7958 2.7870 -11.5333 2.3061

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148898 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2296 5.0938 -5.5039 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0769 -139.9906 -140.7958 2.7870 -11.5333 2.3061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12016183 Eh

Energy Value Units
HF -1040.1201618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2701 5.1015 -5.5521 7.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3395 -139.8277 -140.2977 2.5800 -11.4635 2.3486

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