GENERAL INFO

Title: sedaxane_trans_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423759
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: -1136.84240549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8613 4.3350 -0.6067 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5258 -147.4684 -143.4503 -2.1955 -11.9449 -0.3351

JOB |

Energies

Energy Value Units
SCF Done: -1136.84240549 Eh
Zero-point correction 0.343233 Eh
Thermal correction to Energy 0.365205 Eh
Thermal correction to Enthalpy 0.366149 Eh
Thermal correction to Gibbs Free Energy 0.290655 Eh
Sum of electronic and zero-point Energies -1136.499172 Eh
Sum of electronic and thermal Energies -1136.477201 Eh
Sum of electronic and thermal Enthalpies -1136.476256 Eh
Sum of electronic and thermal Free Energies -1136.551751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8613 4.3350 -0.6067 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5258 -147.4684 -143.4503 -2.1955 -11.9449 -0.3351

JOB |

Energies

Energy Value Units
SCF Done: -1136.84240549 Eh

Energy Value Units
HF -1136.8424055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8613 4.3350 -0.6067 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5258 -147.4684 -143.4503 -2.1955 -11.9449 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -1136.84240549 Eh

Energy Value Units
HF -1136.8424055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8613 4.3350 -0.6067 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5258 -147.4684 -143.4503 -2.1955 -11.9449 -0.3352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91774449 Eh

Energy Value Units
HF -1136.9177445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7893 4.3140 -0.5228 6.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1726 -147.0118 -143.0153 -2.3541 -11.9881 -0.5514

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