GENERAL INFO

Title: Etoxazole_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343127
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23F2NO2
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: -1219.35665361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 0.8562 -1.5692 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3684 -139.2252 -162.7217 -18.5038 1.8552 -1.2484

JOB |

Energies

Energy Value Units
SCF Done: -1219.35665361 Eh
Zero-point correction 0.398285 Eh
Thermal correction to Energy 0.422898 Eh
Thermal correction to Enthalpy 0.423842 Eh
Thermal correction to Gibbs Free Energy 0.341376 Eh
Sum of electronic and zero-point Energies -1218.958368 Eh
Sum of electronic and thermal Energies -1218.933756 Eh
Sum of electronic and thermal Enthalpies -1218.932811 Eh
Sum of electronic and thermal Free Energies -1219.015278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 0.8562 -1.5692 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3684 -139.2251 -162.7217 -18.5038 1.8552 -1.2484

JOB |

Energies

Energy Value Units
SCF Done: -1219.35665361 Eh

Energy Value Units
HF -1219.3566536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 0.8562 -1.5692 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3684 -139.2252 -162.7217 -18.5038 1.8552 -1.2484

JOB |

Energies

Energy Value Units
SCF Done: -1219.35665361 Eh

Energy Value Units
HF -1219.3566536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 0.8562 -1.5692 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3684 -139.2252 -162.7217 -18.5038 1.8552 -1.2484

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.43781123 Eh

Energy Value Units
HF -1219.4378112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0737 0.9634 -1.5819 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8027 -139.1729 -161.8122 -17.8416 1.6875 -1.1450

Report data Creative Commons License
This HTML file Creative Commons License