GENERAL INFO

Title: sedaxane_cis_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423782
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: -1136.84604919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2638 -2.4781 2.1387 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2957 -151.8964 -140.2228 1.8220 6.5834 -3.1437

JOB |

Energies

Energy Value Units
SCF Done: -1136.84604919 Eh
Zero-point correction 0.343274 Eh
Thermal correction to Energy 0.365327 Eh
Thermal correction to Enthalpy 0.366272 Eh
Thermal correction to Gibbs Free Energy 0.289629 Eh
Sum of electronic and zero-point Energies -1136.502776 Eh
Sum of electronic and thermal Energies -1136.480722 Eh
Sum of electronic and thermal Enthalpies -1136.479778 Eh
Sum of electronic and thermal Free Energies -1136.556420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2638 -2.4781 2.1387 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2958 -151.8964 -140.2228 1.8220 6.5834 -3.1437

JOB |

Energies

Energy Value Units
SCF Done: -1136.84604919 Eh

Energy Value Units
HF -1136.8460492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2638 -2.4781 2.1387 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2957 -151.8964 -140.2228 1.8221 6.5834 -3.1437

JOB |

Energies

Energy Value Units
SCF Done: -1136.84604919 Eh

Energy Value Units
HF -1136.8460492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2638 -2.4781 2.1387 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2957 -151.8964 -140.2228 1.8221 6.5834 -3.1437

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.92164178 Eh

Energy Value Units
HF -1136.9216418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1748 -2.5157 2.1163 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0718 -151.6013 -139.7257 2.0121 6.3971 -2.9976

Report data Creative Commons License
This HTML file Creative Commons License