GENERAL INFO

Title: benefin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378894
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: -1269.91542111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3136 -0.1835 0.0887 3.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9493 -166.0758 -134.8625 0.4591 -0.5130 2.9356

JOB |

Energies

Energy Value Units
SCF Done: -1269.91542111 Eh
Zero-point correction 0.295156 Eh
Thermal correction to Energy 0.317336 Eh
Thermal correction to Enthalpy 0.318281 Eh
Thermal correction to Gibbs Free Energy 0.242566 Eh
Sum of electronic and zero-point Energies -1269.620265 Eh
Sum of electronic and thermal Energies -1269.598085 Eh
Sum of electronic and thermal Enthalpies -1269.597141 Eh
Sum of electronic and thermal Free Energies -1269.672855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3136 -0.1835 0.0887 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9493 -166.0758 -134.8625 0.4591 -0.5130 2.9356

JOB |

Energies

Energy Value Units
SCF Done: -1269.91542111 Eh

Energy Value Units
HF -1269.9154211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3136 -0.1835 0.0887 3.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9493 -166.0758 -134.8625 0.4591 -0.5130 2.9356

JOB |

Energies

Energy Value Units
SCF Done: -1269.91542111 Eh

Energy Value Units
HF -1269.9154211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3136 -0.1835 0.0887 3.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9493 -166.0758 -134.8625 0.4591 -0.5130 2.9356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99804226 Eh

Energy Value Units
HF -1269.9980423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2165 -0.1848 0.0875 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1272 -165.0017 -134.0852 0.5151 -0.4848 2.9110

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