GENERAL INFO

Title: beflubutamid_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278228
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: -1301.17827638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6963 -1.0144 -1.6830 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1426 -147.8235 -136.0747 15.4822 7.2595 1.1179

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827638 Eh
Zero-point correction 0.321238 Eh
Thermal correction to Energy 0.344004 Eh
Thermal correction to Enthalpy 0.344949 Eh
Thermal correction to Gibbs Free Energy 0.266880 Eh
Sum of electronic and zero-point Energies -1300.857038 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 -1300.911396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6963 -1.0144 -1.6830 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1426 -147.8235 -136.0747 15.4822 7.2595 1.1179

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827638 Eh

Energy Value Units
HF -1301.1782764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6963 -1.0144 -1.6830 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1426 -147.8235 -136.0747 15.4822 7.2595 1.1179

JOB |

Energies

Energy Value Units
SCF Done: -1301.17827639 Eh

Energy Value Units
HF -1301.1782764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6963 -1.0144 -1.6830 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1426 -147.8235 -136.0747 15.4822 7.2595 1.1179

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1301.26378283 Eh

Energy Value Units
HF -1301.2637828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5309 -1.0716 -1.7487 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9650 -147.1131 -135.6811 15.4073 7.4960 1.0360

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