GENERAL INFO

Title: Fenpyroximate_E_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346455
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: -1239.04110675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 0.8758 -0.0182 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1282 -154.7842 -145.2158 1.6900 -4.1976 1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110675 Eh
Zero-point correction 0.360470 Eh
Thermal correction to Energy 0.384974 Eh
Thermal correction to Enthalpy 0.385918 Eh
Thermal correction to Gibbs Free Energy 0.303380 Eh
Sum of electronic and zero-point Energies -1238.680636 Eh
Sum of electronic and thermal Energies -1238.656133 Eh
Sum of electronic and thermal Enthalpies -1238.655189 Eh
Sum of electronic and thermal Free Energies -1238.737727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 0.8758 -0.0182 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1282 -154.7842 -145.2158 1.6900 -4.1976 1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110675 Eh

Energy Value Units
HF -1239.0411067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 0.8758 -0.0182 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1282 -154.7842 -145.2158 1.6900 -4.1976 1.5916

JOB |

Energies

Energy Value Units
SCF Done: -1239.04110675 Eh

Energy Value Units
HF -1239.0411067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 0.8758 -0.0182 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1282 -154.7842 -145.2158 1.6900 -4.1976 1.5916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.12858243 Eh

Energy Value Units
HF -1239.1285824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 0.8339 -0.0750 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1271 -154.6131 -145.0150 1.3487 -4.0371 1.6560

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