GENERAL INFO

Title: fenpropimorph_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432331
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: -912.314556512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -1.6267 -0.2634 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7191 -148.6208 -134.8269 5.9007 4.6666 -7.5278

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Energies

Energy Value Units
SCF Done: -912.314556512 Eh
Zero-point correction 0.495102 Eh
Thermal correction to Energy 0.518373 Eh
Thermal correction to Enthalpy 0.519317 Eh
Thermal correction to Gibbs Free Energy 0.442450 Eh
Sum of electronic and zero-point Energies -911.819455 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 -911.872106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -1.6267 -0.2634 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7191 -148.6208 -134.8269 5.9007 4.6666 -7.5278

JOB |

Energies

Energy Value Units
SCF Done: -912.314556512 Eh

Energy Value Units
HF -912.3145565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -1.6267 -0.2634 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7191 -148.6208 -134.8269 5.9007 4.6666 -7.5278

JOB |

Energies

Energy Value Units
SCF Done: -912.314556512 Eh

Energy Value Units
HF -912.3145565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -1.6267 -0.2634 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7191 -148.6208 -134.8269 5.9007 4.6666 -7.5278

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.371789028 Eh

Energy Value Units
HF -912.371789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 -1.5601 -0.2559 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9546 -148.1462 -134.9011 5.7021 4.4475 -7.2414

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