GENERAL INFO

Title: fenpropimorph_CONF91_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432323
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H33NO
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: -912.302335942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 1.6678 0.1317 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9363 -146.6656 -133.5611 -9.3879 -5.3317 1.0466

JOB |

Energies

Energy Value Units
SCF Done: -912.302335942 Eh
Zero-point correction 0.495620 Eh
Thermal correction to Energy 0.518825 Eh
Thermal correction to Enthalpy 0.519770 Eh
Thermal correction to Gibbs Free Energy 0.443099 Eh
Sum of electronic and zero-point Energies -911.806716 Eh
Sum of electronic and thermal Energies -911.783511 Eh
Sum of electronic and thermal Enthalpies -911.782566 Eh
Sum of electronic and thermal Free Energies -911.859237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 1.6678 0.1317 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9363 -146.6656 -133.5611 -9.3879 -5.3317 1.0466

JOB |

Energies

Energy Value Units
SCF Done: -912.302335942 Eh

Energy Value Units
HF -912.3023359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 1.6678 0.1317 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9363 -146.6656 -133.5611 -9.3879 -5.3317 1.0466

JOB |

Energies

Energy Value Units
SCF Done: -912.302335942 Eh

Energy Value Units
HF -912.3023359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 1.6678 0.1317 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9363 -146.6656 -133.5611 -9.3879 -5.3317 1.0466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.359389762 Eh

Energy Value Units
HF -912.3593898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2373 1.5922 0.1065 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9727 -146.2638 -133.6569 -9.0167 -5.0790 1.0091

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