GENERAL INFO

Title: flumorph_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399615
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.35942340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4895 -0.1212 -4.0936 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7979 -156.6761 -165.2409 -7.2301 -6.5477 18.7819

JOB |

Energies

Energy Value Units
SCF Done: -1269.35942340 Eh
Zero-point correction 0.395834 Eh
Thermal correction to Energy 0.420286 Eh
Thermal correction to Enthalpy 0.421230 Eh
Thermal correction to Gibbs Free Energy 0.340290 Eh
Sum of electronic and zero-point Energies -1268.963589 Eh
Sum of electronic and thermal Energies -1268.939138 Eh
Sum of electronic and thermal Enthalpies -1268.938193 Eh
Sum of electronic and thermal Free Energies -1269.019133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4895 -0.1212 -4.0936 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7979 -156.6761 -165.2409 -7.2301 -6.5477 18.7819

JOB |

Energies

Energy Value Units
SCF Done: -1269.35942340 Eh

Energy Value Units
HF -1269.3594234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4895 -0.1212 -4.0936 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7979 -156.6761 -165.2409 -7.2301 -6.5477 18.7819

JOB |

Energies

Energy Value Units
SCF Done: -1269.35942340 Eh

Energy Value Units
HF -1269.3594234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4895 -0.1212 -4.0936 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7979 -156.6761 -165.2409 -7.2301 -6.5477 18.7819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44553050 Eh

Energy Value Units
HF -1269.4455305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5466 0.0734 -4.1016 4.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5566 -156.3447 -164.8897 -6.8748 -5.7351 18.3746

Report data Creative Commons License
This HTML file Creative Commons License