GENERAL INFO

Title: Flometoquin_CONF296_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348859
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20F3NO5
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: -1581.32942998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1150 2.7810 0.9286 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5414 -161.2987 -182.6791 -10.5893 15.3241 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -1581.32942998 Eh
Zero-point correction 0.384861 Eh
Thermal correction to Energy 0.413787 Eh
Thermal correction to Enthalpy 0.414731 Eh
Thermal correction to Gibbs Free Energy 0.320846 Eh
Sum of electronic and zero-point Energies -1580.944569 Eh
Sum of electronic and thermal Energies -1580.915643 Eh
Sum of electronic and thermal Enthalpies -1580.914699 Eh
Sum of electronic and thermal Free Energies -1581.008584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1150 2.7810 0.9286 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5414 -161.2987 -182.6791 -10.5893 15.3241 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -1581.32942998 Eh

Energy Value Units
HF -1581.32943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1150 2.7810 0.9286 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5414 -161.2987 -182.6791 -10.5893 15.3241 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -1581.32942998 Eh

Energy Value Units
HF -1581.32943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1150 2.7810 0.9286 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5414 -161.2987 -182.6791 -10.5893 15.3241 -1.7348

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.44098943 Eh

Energy Value Units
HF -1581.4409894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0682 2.7597 1.1240 5.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2821 -161.0854 -181.5698 -10.3877 14.2988 -1.3027

Report data Creative Commons License
This HTML file Creative Commons License