GENERAL INFO

Title: sedaxane_trans_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423761
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: -1136.84112099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2346 9.9139 -4.8981 12.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8792 -132.5931 -142.6261 -14.6661 13.4193 -6.8812

JOB |

Energies

Energy Value Units
SCF Done: -1136.84112099 Eh
Zero-point correction 0.343178 Eh
Thermal correction to Energy 0.365340 Eh
Thermal correction to Enthalpy 0.366284 Eh
Thermal correction to Gibbs Free Energy 0.288430 Eh
Sum of electronic and zero-point Energies -1136.497943 Eh
Sum of electronic and thermal Energies -1136.475781 Eh
Sum of electronic and thermal Enthalpies -1136.474837 Eh
Sum of electronic and thermal Free Energies -1136.552691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2346 9.9139 -4.8981 12.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8792 -132.5931 -142.6261 -14.6660 13.4193 -6.8812

JOB |

Energies

Energy Value Units
SCF Done: -1136.84112099 Eh

Energy Value Units
HF -1136.841121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2346 9.9139 -4.8981 12.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8792 -132.5931 -142.6261 -14.6661 13.4193 -6.8812

JOB |

Energies

Energy Value Units
SCF Done: -1136.84112099 Eh

Energy Value Units
HF -1136.841121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2346 9.9139 -4.8981 12.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8792 -132.5931 -142.6261 -14.6660 13.4193 -6.8812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91662607 Eh

Energy Value Units
HF -1136.9166261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0881 9.8512 -4.7888 12.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1663 -132.7456 -141.9382 -14.2154 13.0531 -6.7948

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