GENERAL INFO

Title: fluridone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278197
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F3NO
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: -1162.34663765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8324 13.7429 -2.6061 15.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2675 -107.8118 -139.4516 1.5126 -9.4327 0.9396

JOB |

Energies

Energy Value Units
SCF Done: -1162.34663765 Eh
Zero-point correction 0.286547 Eh
Thermal correction to Energy 0.306507 Eh
Thermal correction to Enthalpy 0.307452 Eh
Thermal correction to Gibbs Free Energy 0.235549 Eh
Sum of electronic and zero-point Energies -1162.060090 Eh
Sum of electronic and thermal Energies -1162.040130 Eh
Sum of electronic and thermal Enthalpies -1162.039186 Eh
Sum of electronic and thermal Free Energies -1162.111089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8324 13.7429 -2.6061 15.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2675 -107.8118 -139.4516 1.5126 -9.4327 0.9396

JOB |

Energies

Energy Value Units
SCF Done: -1162.34663765 Eh

Energy Value Units
HF -1162.3466377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8324 13.7429 -2.6061 15.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2675 -107.8119 -139.4516 1.5126 -9.4327 0.9396

JOB |

Energies

Energy Value Units
SCF Done: -1162.34663765 Eh

Energy Value Units
HF -1162.3466377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8324 13.7429 -2.6061 15.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2675 -107.8119 -139.4516 1.5126 -9.4327 0.9396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.42447313 Eh

Energy Value Units
HF -1162.4244731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7198 13.5641 -2.6024 14.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0228 -107.8668 -138.8852 1.9192 -9.2056 0.8398

Report data Creative Commons License
This HTML file Creative Commons License