GENERAL INFO

Title: Fenpyroximate_E_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346446
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19N3O4
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: -1239.06802371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -1.9893 2.7597 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151

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Energies

Energy Value Units
SCF Done: -1239.06802371 Eh
Zero-point correction 0.360173 Eh
Thermal correction to Energy 0.384653 Eh
Thermal correction to Enthalpy 0.385597 Eh
Thermal correction to Gibbs Free Energy 0.302429 Eh
Sum of electronic and zero-point Energies -1238.707851 Eh
Sum of electronic and thermal Energies -1238.683370 Eh
Sum of electronic and thermal Enthalpies -1238.682426 Eh
Sum of electronic and thermal Free Energies -1238.765594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -1.9893 2.7597 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151

JOB |

Energies

Energy Value Units
SCF Done: -1239.06802371 Eh

Energy Value Units
HF -1239.0680237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -1.9893 2.7597 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151

JOB |

Energies

Energy Value Units
SCF Done: -1239.06802371 Eh

Energy Value Units
HF -1239.0680237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -1.9893 2.7597 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1239.15385011 Eh

Energy Value Units
HF -1239.1538501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 -1.9842 2.7052 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1954 -152.0718 -152.6899 8.1432 -12.2392 -1.0625

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