GENERAL INFO

Title: Fenpyroximate_E_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346443
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: -1239.06569979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 2.2712 2.7378 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7231 -150.2741 -151.2663 9.3536 11.4072 1.5524

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Energies

Energy Value Units
SCF Done: -1239.06569979 Eh
Zero-point correction 0.360102 Eh
Thermal correction to Energy 0.384554 Eh
Thermal correction to Enthalpy 0.385498 Eh
Thermal correction to Gibbs Free Energy 0.303164 Eh
Sum of electronic and zero-point Energies -1238.705598 Eh
Sum of electronic and thermal Energies -1238.681146 Eh
Sum of electronic and thermal Enthalpies -1238.680202 Eh
Sum of electronic and thermal Free Energies -1238.762536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 2.2712 2.7378 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7231 -150.2741 -151.2663 9.3536 11.4072 1.5524

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569979 Eh

Energy Value Units
HF -1239.0656998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 2.2712 2.7378 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7231 -150.2741 -151.2663 9.3536 11.4072 1.5524

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569979 Eh

Energy Value Units
HF -1239.0656998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 2.2712 2.7378 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7231 -150.2741 -151.2663 9.3536 11.4072 1.5524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.15096020 Eh

Energy Value Units
HF -1239.1509602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 2.2679 2.6859 3.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0033 -150.3670 -150.8825 8.8111 11.8111 1.5739

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