GENERAL INFO

Title: fluridone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358380
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: -1162.34645082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6070 14.0976 -1.3857 15.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0162 -111.3663 -134.7433 0.4816 14.5674 -3.4545

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Energies

Energy Value Units
SCF Done: -1162.34645082 Eh
Zero-point correction 0.286614 Eh
Thermal correction to Energy 0.306571 Eh
Thermal correction to Enthalpy 0.307515 Eh
Thermal correction to Gibbs Free Energy 0.235652 Eh
Sum of electronic and zero-point Energies -1162.059837 Eh
Sum of electronic and thermal Energies -1162.039880 Eh
Sum of electronic and thermal Enthalpies -1162.038935 Eh
Sum of electronic and thermal Free Energies -1162.110798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6070 14.0976 -1.3857 15.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0162 -111.3663 -134.7433 0.4816 14.5674 -3.4545

JOB |

Energies

Energy Value Units
SCF Done: -1162.34645082 Eh

Energy Value Units
HF -1162.3464508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6070 14.0976 -1.3857 15.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0162 -111.3663 -134.7433 0.4816 14.5674 -3.4545

JOB |

Energies

Energy Value Units
SCF Done: -1162.34645082 Eh

Energy Value Units
HF -1162.3464508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6070 14.0976 -1.3857 15.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0162 -111.3663 -134.7433 0.4816 14.5674 -3.4545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.42427326 Eh

Energy Value Units
HF -1162.4242733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5140 13.9135 -1.4092 15.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9001 -111.3103 -134.3178 0.0400 14.1453 -3.3863

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