GENERAL INFO

Title: sedaxane_cis_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423774
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: -1136.84145586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 4.0794 0.5702 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9719 -146.3627 -142.2274 -4.0603 11.5487 -0.8515

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145586 Eh
Zero-point correction 0.343222 Eh
Thermal correction to Energy 0.365226 Eh
Thermal correction to Enthalpy 0.366170 Eh
Thermal correction to Gibbs Free Energy 0.289754 Eh
Sum of electronic and zero-point Energies -1136.498234 Eh
Sum of electronic and thermal Energies -1136.476230 Eh
Sum of electronic and thermal Enthalpies -1136.475286 Eh
Sum of electronic and thermal Free Energies -1136.551701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 4.0794 0.5702 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9719 -146.3627 -142.2274 -4.0603 11.5487 -0.8515

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145586 Eh

Energy Value Units
HF -1136.8414559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 4.0794 0.5702 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9719 -146.3627 -142.2274 -4.0603 11.5487 -0.8515

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145586 Eh

Energy Value Units
HF -1136.8414559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5303 4.0794 0.5702 6.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9719 -146.3627 -142.2274 -4.0603 11.5487 -0.8515

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91676305 Eh

Energy Value Units
HF -1136.916763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4706 4.0281 0.6509 6.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5800 -145.7659 -141.9332 -3.8892 11.6125 -1.0386

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