GENERAL INFO

Title: sedaxane_trans_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249995
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19F2N3O
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: -1136.84589982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8873 4.5452 -1.6431 6.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3650 -150.5818 -141.8571 -2.2808 13.1046 -6.9133

JOB |

Energies

Energy Value Units
SCF Done: -1136.84589982 Eh
Zero-point correction 0.343318 Eh
Thermal correction to Energy 0.365430 Eh
Thermal correction to Enthalpy 0.366374 Eh
Thermal correction to Gibbs Free Energy 0.289269 Eh
Sum of electronic and zero-point Energies -1136.502582 Eh
Sum of electronic and thermal Energies -1136.480470 Eh
Sum of electronic and thermal Enthalpies -1136.479525 Eh
Sum of electronic and thermal Free Energies -1136.556631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8873 4.5452 -1.6431 6.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3650 -150.5818 -141.8571 -2.2808 13.1046 -6.9133

JOB |

Energies

Energy Value Units
SCF Done: -1136.84589982 Eh

Energy Value Units
HF -1136.8458998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8873 4.5452 -1.6431 6.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3650 -150.5818 -141.8571 -2.2808 13.1046 -6.9133

JOB |

Energies

Energy Value Units
SCF Done: -1136.84589982 Eh

Energy Value Units
HF -1136.8458998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8873 4.5452 -1.6431 6.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3650 -150.5818 -141.8571 -2.2808 13.1046 -6.9133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.92120982 Eh

Energy Value Units
HF -1136.9212098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7978 4.5326 -1.5751 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0652 -150.1649 -141.3844 -1.9711 12.9443 -6.9226

Report data Creative Commons License
This HTML file Creative Commons License