GENERAL INFO

Title: Fenpyroximate_Z_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H27N3O4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1396.37565668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 -2.2858 2.0612 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3745 -170.9320 -174.3573 9.9674 -11.7993 -2.1090

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Energies

Energy Value Units
SCF Done: -1396.37565668 Eh
Zero-point correction 0.470692 Eh
Thermal correction to Energy 0.500895 Eh
Thermal correction to Enthalpy 0.501839 Eh
Thermal correction to Gibbs Free Energy 0.406902 Eh
Sum of electronic and zero-point Energies -1395.904964 Eh
Sum of electronic and thermal Energies -1395.874762 Eh
Sum of electronic and thermal Enthalpies -1395.873818 Eh
Sum of electronic and thermal Free Energies -1395.968755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 -2.2858 2.0612 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3745 -170.9320 -174.3573 9.9674 -11.7993 -2.1090

JOB |

Energies

Energy Value Units
SCF Done: -1396.37565668 Eh

Energy Value Units
HF -1396.3756567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 -2.2858 2.0612 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3745 -170.9320 -174.3573 9.9674 -11.7993 -2.1090

JOB |

Energies

Energy Value Units
SCF Done: -1396.37565668 Eh

Energy Value Units
HF -1396.3756567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 -2.2858 2.0612 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3745 -170.9320 -174.3573 9.9674 -11.7993 -2.1090

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1396.47179294 Eh

Energy Value Units
HF -1396.4717929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -2.2126 2.0517 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2451 -170.7569 -174.0740 9.7622 -12.1472 -1.8387

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