GENERAL INFO

Title: Fenpyroximate_E_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346445
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: -1239.06574616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3246 -1.1969 -1.6780 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1259 -153.1239 -148.8713 -3.1769 -15.8595 3.8277

JOB |

Energies

Energy Value Units
SCF Done: -1239.06574616 Eh
Zero-point correction 0.360148 Eh
Thermal correction to Energy 0.384607 Eh
Thermal correction to Enthalpy 0.385551 Eh
Thermal correction to Gibbs Free Energy 0.303096 Eh
Sum of electronic and zero-point Energies -1238.705598 Eh
Sum of electronic and thermal Energies -1238.681139 Eh
Sum of electronic and thermal Enthalpies -1238.680195 Eh
Sum of electronic and thermal Free Energies -1238.762650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3246 -1.1969 -1.6780 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1259 -153.1239 -148.8713 -3.1769 -15.8595 3.8277

JOB |

Energies

Energy Value Units
SCF Done: -1239.06574616 Eh

Energy Value Units
HF -1239.0657462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3246 -1.1969 -1.6780 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1259 -153.1239 -148.8713 -3.1769 -15.8595 3.8277

JOB |

Energies

Energy Value Units
SCF Done: -1239.06574616 Eh

Energy Value Units
HF -1239.0657462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3246 -1.1969 -1.6780 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1259 -153.1239 -148.8713 -3.1769 -15.8595 3.8277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1239.15099528 Eh

Energy Value Units
HF -1239.1509953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 -1.1726 -1.8115 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3729 -153.2062 -148.4606 -2.5375 -15.8031 3.7833

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