GENERAL INFO

Title: Fenpyroximate_E_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346451
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

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.8736 -0.0178 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1092 -154.7991 -145.2083 -1.6862 4.1991 1.5755

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110693 Eh
Zero-point correction 0.360469 Eh
Thermal correction to Energy 0.384973 Eh
Thermal correction to Enthalpy 0.385917 Eh
Thermal correction to Gibbs Free Energy 0.303381 Eh
Sum of electronic and zero-point Energies -1238.680638 Eh
Sum of electronic and thermal Energies -1238.656134 Eh
Sum of electronic and thermal Enthalpies -1238.655190 Eh
Sum of electronic and thermal Free Energies -1238.737726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.8736 -0.0178 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1092 -154.7991 -145.2083 -1.6862 4.1991 1.5755

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110693 Eh

Energy Value Units
HF -1239.0411069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.8736 -0.0178 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1092 -154.7991 -145.2083 -1.6862 4.1992 1.5755

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110693 Eh

Energy Value Units
HF -1239.0411069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 0.8736 -0.0178 1.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1092 -154.7991 -145.2083 -1.6862 4.1992 1.5755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.12858076 Eh

Energy Value Units
HF -1239.1285808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 0.8317 -0.0746 1.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1078 -154.6276 -145.0076 -1.3445 4.0389 1.6405

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