GENERAL INFO

Title: fenpropimorph_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432332
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -912.314581408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -1.6252 -0.1449 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9000 -149.9818 -133.3081 5.6156 3.8469 -6.9342

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Energies

Energy Value Units
SCF Done: -912.314581408 Eh
Zero-point correction 0.495162 Eh
Thermal correction to Energy 0.518367 Eh
Thermal correction to Enthalpy 0.519311 Eh
Thermal correction to Gibbs Free Energy 0.443487 Eh
Sum of electronic and zero-point Energies -911.819419 Eh
Sum of electronic and thermal Energies -911.796214 Eh
Sum of electronic and thermal Enthalpies -911.795270 Eh
Sum of electronic and thermal Free Energies -911.871094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -1.6252 -0.1449 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9000 -149.9818 -133.3081 5.6156 3.8469 -6.9342

JOB |

Energies

Energy Value Units
SCF Done: -912.314581408 Eh

Energy Value Units
HF -912.3145814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -1.6252 -0.1449 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9000 -149.9818 -133.3081 5.6156 3.8469 -6.9342

JOB |

Energies

Energy Value Units
SCF Done: -912.314581408 Eh

Energy Value Units
HF -912.3145814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -1.6252 -0.1449 1.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9000 -149.9818 -133.3081 5.6156 3.8469 -6.9342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.371851173 Eh

Energy Value Units
HF -912.3718512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8976 -1.5616 -0.1299 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1015 -149.4604 -133.4541 5.4234 3.6809 -6.6631

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