GENERAL INFO

Title: fenpropimorph_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432328
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: -912.314555958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 -1.6259 -0.2638 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7184 -148.6348 -134.8170 5.8903 4.6566 -7.5279

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Energies

Energy Value Units
SCF Done: -912.314555958 Eh
Zero-point correction 0.495100 Eh
Thermal correction to Energy 0.518372 Eh
Thermal correction to Enthalpy 0.519316 Eh
Thermal correction to Gibbs Free Energy 0.442417 Eh
Sum of electronic and zero-point Energies -911.819456 Eh
Sum of electronic and thermal Energies -911.796184 Eh
Sum of electronic and thermal Enthalpies -911.795240 Eh
Sum of electronic and thermal Free Energies -911.872139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 -1.6259 -0.2638 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7184 -148.6348 -134.8170 5.8903 4.6566 -7.5279

JOB |

Energies

Energy Value Units
SCF Done: -912.314555958 Eh

Energy Value Units
HF -912.314556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 -1.6259 -0.2638 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7184 -148.6348 -134.8170 5.8903 4.6566 -7.5279

JOB |

Energies

Energy Value Units
SCF Done: -912.314555958 Eh

Energy Value Units
HF -912.314556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 -1.6259 -0.2638 1.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7184 -148.6348 -134.8170 5.8903 4.6566 -7.5279

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.371788666 Eh

Energy Value Units
HF -912.3717887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7891 -1.5593 -0.2562 1.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9538 -148.1597 -134.8917 5.6923 4.4378 -7.2415

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