GENERAL INFO

Title: sedaxane_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423765
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: -1136.84858277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 3.9084 -0.6939 6.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7416 -146.7172 -143.4092 -2.4016 -11.3508 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1136.84858277 Eh
Zero-point correction 0.343237 Eh
Thermal correction to Energy 0.365258 Eh
Thermal correction to Enthalpy 0.366202 Eh
Thermal correction to Gibbs Free Energy 0.290201 Eh
Sum of electronic and zero-point Energies -1136.505345 Eh
Sum of electronic and thermal Energies -1136.483325 Eh
Sum of electronic and thermal Enthalpies -1136.482381 Eh
Sum of electronic and thermal Free Energies -1136.558382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 3.9084 -0.6939 6.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7416 -146.7172 -143.4092 -2.4016 -11.3508 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1136.84858277 Eh

Energy Value Units
HF -1136.8485828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 3.9084 -0.6939 6.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7415 -146.7171 -143.4092 -2.4015 -11.3508 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1136.84858277 Eh

Energy Value Units
HF -1136.8485828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7919 3.9084 -0.6939 6.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7415 -146.7171 -143.4092 -2.4015 -11.3508 -0.1732

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.92420683 Eh

Energy Value Units
HF -1136.9242068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7162 3.8896 -0.6178 6.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4228 -146.2609 -142.9669 -2.5550 -11.3653 -0.3870

Report data Creative Commons License
This HTML file Creative Commons License