GENERAL INFO

Title: fenpropimorph_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432327
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: -912.302346022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 -1.8566 0.0502 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8856 -149.1507 -133.3325 7.4998 5.1536 -7.1014

JOB |

Energies

Energy Value Units
SCF Done: -912.302346022 Eh
Zero-point correction 0.495086 Eh
Thermal correction to Energy 0.518365 Eh
Thermal correction to Enthalpy 0.519309 Eh
Thermal correction to Gibbs Free Energy 0.442632 Eh
Sum of electronic and zero-point Energies -911.807260 Eh
Sum of electronic and thermal Energies -911.783981 Eh
Sum of electronic and thermal Enthalpies -911.783037 Eh
Sum of electronic and thermal Free Energies -911.859714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 -1.8566 0.0502 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8856 -149.1507 -133.3325 7.4998 5.1536 -7.1014

JOB |

Energies

Energy Value Units
SCF Done: -912.302346022 Eh

Energy Value Units
HF -912.302346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 -1.8566 0.0502 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8856 -149.1507 -133.3325 7.4998 5.1536 -7.1014

JOB |

Energies

Energy Value Units
SCF Done: -912.302346022 Eh

Energy Value Units
HF -912.302346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 -1.8566 0.0502 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8856 -149.1507 -133.3325 7.4998 5.1536 -7.1014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -912.359303315 Eh

Energy Value Units
HF -912.3593033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 -1.7890 0.0578 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1316 -148.6854 -133.4367 7.2433 4.9521 -6.8641

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