GENERAL INFO

Title: benefin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378893
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: -1269.91544074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 -0.1636 0.0050 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8752 -166.0486 -134.9155 -0.6560 0.1617 2.8914

JOB |

Energies

Energy Value Units
SCF Done: -1269.91544074 Eh
Zero-point correction 0.295229 Eh
Thermal correction to Energy 0.317408 Eh
Thermal correction to Enthalpy 0.318352 Eh
Thermal correction to Gibbs Free Energy 0.242538 Eh
Sum of electronic and zero-point Energies -1269.620212 Eh
Sum of electronic and thermal Energies -1269.598033 Eh
Sum of electronic and thermal Enthalpies -1269.597089 Eh
Sum of electronic and thermal Free Energies -1269.672902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 -0.1636 0.0050 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8752 -166.0486 -134.9155 -0.6560 0.1617 2.8914

JOB |

Energies

Energy Value Units
SCF Done: -1269.91544074 Eh

Energy Value Units
HF -1269.9154407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 -0.1636 0.0050 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8752 -166.0486 -134.9155 -0.6560 0.1617 2.8914

JOB |

Energies

Energy Value Units
SCF Done: -1269.91544074 Eh

Energy Value Units
HF -1269.9154407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3007 -0.1636 0.0050 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8752 -166.0486 -134.9155 -0.6560 0.1617 2.8914

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.99806300 Eh

Energy Value Units
HF -1269.998063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2069 -0.1622 0.0036 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0725 -164.9761 -134.1372 -0.7004 0.1314 2.8653

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