GENERAL INFO

Title: fenpropimorph_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432329
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: -912.314554792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.6243 -0.2647 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7177 -148.6636 -134.7956 5.8681 4.6355 -7.5283

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Energies

Energy Value Units
SCF Done: -912.314554792 Eh
Zero-point correction 0.495095 Eh
Thermal correction to Energy 0.518371 Eh
Thermal correction to Enthalpy 0.519315 Eh
Thermal correction to Gibbs Free Energy 0.442336 Eh
Sum of electronic and zero-point Energies -911.819460 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 -911.872219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.6243 -0.2647 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7177 -148.6636 -134.7956 5.8681 4.6355 -7.5283

JOB |

Energies

Energy Value Units
SCF Done: -912.314554792 Eh

Energy Value Units
HF -912.3145548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.6243 -0.2647 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7177 -148.6636 -134.7956 5.8681 4.6355 -7.5283

JOB |

Energies

Energy Value Units
SCF Done: -912.314554792 Eh

Energy Value Units
HF -912.3145548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.6243 -0.2647 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7177 -148.6636 -134.7956 5.8681 4.6355 -7.5283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -912.371788228 Eh

Energy Value Units
HF -912.3717882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 -1.5577 -0.2570 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9529 -148.1875 -134.8712 5.6712 4.4174 -7.2417

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