GENERAL INFO

Title: beflubutamid_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358407
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H17F4NO2
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: -1301.17827647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -1.0141 -1.6825 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827647 Eh
Zero-point correction 0.321237 Eh
Thermal correction to Energy 0.344004 Eh
Thermal correction to Enthalpy 0.344948 Eh
Thermal correction to Gibbs Free Energy 0.266877 Eh
Sum of electronic and zero-point Energies -1300.857040 Eh
Sum of electronic and thermal Energies -1300.834272 Eh
Sum of electronic and thermal Enthalpies -1300.833328 Eh
Sum of electronic and thermal Free Energies -1300.911399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -1.0141 -1.6825 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827647 Eh

Energy Value Units
HF -1301.1782765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -1.0141 -1.6825 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827647 Eh

Energy Value Units
HF -1301.1782765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -1.0141 -1.6825 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1379 -147.8315 -136.0701 15.4847 7.2568 1.1169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.26378366 Eh

Energy Value Units
HF -1301.2637837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5301 -1.0713 -1.7481 3.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9604 -147.1210 -135.6766 15.4097 7.4934 1.0350

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