GENERAL INFO

Title: benefin_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279144
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: -1269.91498101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 0.2714 0.6664 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9403 -164.3628 -136.7156 -1.3728 -0.1498 6.9837

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498101 Eh
Zero-point correction 0.294925 Eh
Thermal correction to Energy 0.317428 Eh
Thermal correction to Enthalpy 0.318372 Eh
Thermal correction to Gibbs Free Energy 0.241381 Eh
Sum of electronic and zero-point Energies -1269.620056 Eh
Sum of electronic and thermal Energies -1269.597553 Eh
Sum of electronic and thermal Enthalpies -1269.596609 Eh
Sum of electronic and thermal Free Energies -1269.673600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 0.2714 0.6664 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9403 -164.3628 -136.7156 -1.3728 -0.1498 6.9837

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498101 Eh

Energy Value Units
HF -1269.914981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 0.2714 0.6664 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9403 -164.3628 -136.7156 -1.3728 -0.1498 6.9837

JOB |

Energies

Energy Value Units
SCF Done: -1269.91498101 Eh

Energy Value Units
HF -1269.914981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4398 0.2714 0.6664 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9403 -164.3628 -136.7156 -1.3728 -0.1498 6.9837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99778963 Eh

Energy Value Units
HF -1269.9977896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3549 0.2632 0.6536 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1627 -163.3159 -135.9466 -1.3488 -0.1954 6.9166

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