GENERAL INFO

Title: penflufen_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423905
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: -1040.05148899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 5.0910 -5.5063 7.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0765 -139.9870 -140.7954 2.7828 -11.5357 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148899 Eh
Zero-point correction 0.395115 Eh
Thermal correction to Energy 0.418582 Eh
Thermal correction to Enthalpy 0.419526 Eh
Thermal correction to Gibbs Free Energy 0.341266 Eh
Sum of electronic and zero-point Energies -1039.656374 Eh
Sum of electronic and thermal Energies -1039.632907 Eh
Sum of electronic and thermal Enthalpies -1039.631963 Eh
Sum of electronic and thermal Free Energies -1039.710223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 5.0910 -5.5063 7.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0765 -139.9870 -140.7954 2.7828 -11.5357 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148899 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 5.0910 -5.5063 7.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0765 -139.9870 -140.7954 2.7828 -11.5357 2.3065

JOB |

Energies

Energy Value Units
SCF Done: -1040.05148899 Eh

Energy Value Units
HF -1040.051489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2294 5.0910 -5.5063 7.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0765 -139.9870 -140.7954 2.7828 -11.5357 2.3065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12016188 Eh

Energy Value Units
HF -1040.1201619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2698 5.0988 -5.5545 7.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3392 -139.8241 -140.2975 2.5760 -11.4658 2.3491

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