GENERAL INFO

Title: sedaxane_cis_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423779
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: -1136.84780173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4035 3.7913 0.3017 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1136.84780173 Eh
Zero-point correction 0.343271 Eh
Thermal correction to Energy 0.365266 Eh
Thermal correction to Enthalpy 0.366210 Eh
Thermal correction to Gibbs Free Energy 0.289891 Eh
Sum of electronic and zero-point Energies -1136.504530 Eh
Sum of electronic and thermal Energies -1136.482536 Eh
Sum of electronic and thermal Enthalpies -1136.481592 Eh
Sum of electronic and thermal Free Energies -1136.557911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4035 3.7913 0.3017 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1136.84780173 Eh

Energy Value Units
HF -1136.8478017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4035 3.7913 0.3017 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1136.84780173 Eh

Energy Value Units
HF -1136.8478017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4035 3.7913 0.3017 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.92339428 Eh

Energy Value Units
HF -1136.9233943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3388 3.7443 0.3747 5.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6095 -145.6718 -141.8969 -3.7415 11.0451 -1.0272

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