GENERAL INFO

Title: Fenpyroximate_E_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346441
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: -1239.06569972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -2.2722 2.7353 3.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569972 Eh
Zero-point correction 0.360107 Eh
Thermal correction to Energy 0.384555 Eh
Thermal correction to Enthalpy 0.385500 Eh
Thermal correction to Gibbs Free Energy 0.303187 Eh
Sum of electronic and zero-point Energies -1238.705593 Eh
Sum of electronic and thermal Energies -1238.681144 Eh
Sum of electronic and thermal Enthalpies -1238.680200 Eh
Sum of electronic and thermal Free Energies -1238.762513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -2.2722 2.7353 3.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569972 Eh

Energy Value Units
HF -1239.0656997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -2.2722 2.7353 3.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545

JOB |

Energies

Energy Value Units
SCF Done: -1239.06569972 Eh

Energy Value Units
HF -1239.0656997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -2.2722 2.7353 3.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.15095976 Eh

Energy Value Units
HF -1239.1509598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1761 -2.2690 2.6834 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0374 -150.3628 -150.8747 8.8182 -11.8053 -1.5758

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