GENERAL INFO

Title: sedaxane_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423778
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1136.84066695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9967 0.3687 1.5038 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -1136.84066695 Eh
Zero-point correction 0.343600 Eh
Thermal correction to Energy 0.365406 Eh
Thermal correction to Enthalpy 0.366350 Eh
Thermal correction to Gibbs Free Energy 0.291169 Eh
Sum of electronic and zero-point Energies -1136.497067 Eh
Sum of electronic and thermal Energies -1136.475261 Eh
Sum of electronic and thermal Enthalpies -1136.474316 Eh
Sum of electronic and thermal Free Energies -1136.549498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9967 0.3687 1.5038 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -1136.84066695 Eh

Energy Value Units
HF -1136.8406669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9967 0.3687 1.5038 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052

JOB |

Energies

Energy Value Units
SCF Done: -1136.84066695 Eh

Energy Value Units
HF -1136.8406669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9967 0.3687 1.5038 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6149 -140.2582 -145.8662 10.6471 6.0517 1.8052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91594083 Eh

Energy Value Units
HF -1136.9159408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9287 0.4306 1.5524 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2486 -140.0504 -145.2306 10.6993 6.0505 1.5776

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