GENERAL INFO

Title: Fenpyroximate_E_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346444
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 -2.2717 2.7384 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7333 -150.2692 -151.2708 9.3611 -11.4111 -1.5505

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569978 Eh
Zero-point correction 0.360093 Eh
Thermal correction to Energy 0.384551 Eh
Thermal correction to Enthalpy 0.385495 Eh
Thermal correction to Gibbs Free Energy 0.303136 Eh
Sum of electronic and zero-point Energies -1238.705607 Eh
Sum of electronic and thermal Energies -1238.681149 Eh
Sum of electronic and thermal Enthalpies -1238.680205 Eh
Sum of electronic and thermal Free Energies -1238.762564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 -2.2717 2.7384 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7333 -150.2693 -151.2708 9.3611 -11.4111 -1.5505

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569978 Eh

Energy Value Units
HF -1239.0656998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 -2.2717 2.7384 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7333 -150.2693 -151.2708 9.3611 -11.4111 -1.5505

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569978 Eh

Energy Value Units
HF -1239.0656998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 -2.2717 2.7384 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7333 -150.2693 -151.2708 9.3611 -11.4111 -1.5505

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.15096025 Eh

Energy Value Units
HF -1239.1509602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1762 -2.2684 2.6865 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0139 -150.3623 -150.8869 8.8190 -11.8148 -1.5719

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