GENERAL INFO

Title: fenpropimorph_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432330
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: -912.314554315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -1.6235 -0.2650 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7171 -148.6756 -134.7866 5.8590 4.6271 -7.5288

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Energies

Energy Value Units
SCF Done: -912.314554315 Eh
Zero-point correction 0.495092 Eh
Thermal correction to Energy 0.518369 Eh
Thermal correction to Enthalpy 0.519313 Eh
Thermal correction to Gibbs Free Energy 0.442318 Eh
Sum of electronic and zero-point Energies -911.819462 Eh
Sum of electronic and thermal Energies -911.796185 Eh
Sum of electronic and thermal Enthalpies -911.795241 Eh
Sum of electronic and thermal Free Energies -911.872236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -1.6235 -0.2650 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7170 -148.6756 -134.7866 5.8590 4.6271 -7.5288

JOB |

Energies

Energy Value Units
SCF Done: -912.314554315 Eh

Energy Value Units
HF -912.3145543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -1.6235 -0.2650 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7171 -148.6756 -134.7866 5.8590 4.6271 -7.5288

JOB |

Energies

Energy Value Units
SCF Done: -912.314554315 Eh

Energy Value Units
HF -912.3145543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -1.6235 -0.2650 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7171 -148.6756 -134.7866 5.8590 4.6271 -7.5288

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.371787516 Eh

Energy Value Units
HF -912.3717875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 -1.5570 -0.2573 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9522 -148.1992 -134.8626 5.6625 4.4092 -7.2422

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