GENERAL INFO

Title: benefin_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378895
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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: -1269.91498120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 0.2671 0.6681 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9424 -164.3553 -136.7177 1.3766 0.1524 6.9805

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498120 Eh
Zero-point correction 0.294926 Eh
Thermal correction to Energy 0.317427 Eh
Thermal correction to Enthalpy 0.318372 Eh
Thermal correction to Gibbs Free Energy 0.241389 Eh
Sum of electronic and zero-point Energies -1269.620055 Eh
Sum of electronic and thermal Energies -1269.597554 Eh
Sum of electronic and thermal Enthalpies -1269.596610 Eh
Sum of electronic and thermal Free Energies -1269.673592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 0.2671 0.6681 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9424 -164.3553 -136.7177 1.3766 0.1524 6.9805

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498120 Eh

Energy Value Units
HF -1269.9149812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 0.2671 0.6681 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9424 -164.3553 -136.7177 1.3766 0.1524 6.9805

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498120 Eh

Energy Value Units
HF -1269.9149812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 0.2671 0.6681 3.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9424 -164.3553 -136.7177 1.3766 0.1524 6.9805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99778890 Eh

Energy Value Units
HF -1269.9977889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3556 0.2590 0.6553 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1649 -163.3086 -135.9485 1.3525 0.1979 6.9135

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