GENERAL INFO

Title: sedaxane_cis_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423781
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: -1136.84780167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4105 3.7597 0.2521 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120

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Energies

Energy Value Units
SCF Done: -1136.84780167 Eh
Zero-point correction 0.343228 Eh
Thermal correction to Energy 0.365238 Eh
Thermal correction to Enthalpy 0.366183 Eh
Thermal correction to Gibbs Free Energy 0.289681 Eh
Sum of electronic and zero-point Energies -1136.504574 Eh
Sum of electronic and thermal Energies -1136.482563 Eh
Sum of electronic and thermal Enthalpies -1136.481619 Eh
Sum of electronic and thermal Free Energies -1136.558121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4105 3.7597 0.2521 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120

JOB |

Energies

Energy Value Units
SCF Done: -1136.84780167 Eh

Energy Value Units
HF -1136.8478017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4105 3.7597 0.2521 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120

JOB |

Energies

Energy Value Units
SCF Done: -1136.84780167 Eh

Energy Value Units
HF -1136.8478017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4105 3.7597 0.2521 5.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1136.92339983 Eh

Energy Value Units
HF -1136.9233998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3464 3.7119 0.3257 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4366 -145.7122 -141.8466 -3.4887 11.1621 -0.7979

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