GENERAL INFO

Title: Flometoquin_CONF305_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348856
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20F3NO5
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: -1581.32097068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 2.9663 0.8631 5.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9986 -160.8274 -182.7861 -11.0193 15.8824 -1.5391

JOB |

Energies

Energy Value Units
SCF Done: -1581.32097068 Eh
Zero-point correction 0.384835 Eh
Thermal correction to Energy 0.413737 Eh
Thermal correction to Enthalpy 0.414681 Eh
Thermal correction to Gibbs Free Energy 0.320910 Eh
Sum of electronic and zero-point Energies -1580.936136 Eh
Sum of electronic and thermal Energies -1580.907234 Eh
Sum of electronic and thermal Enthalpies -1580.906290 Eh
Sum of electronic and thermal Free Energies -1581.000061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 2.9663 0.8631 5.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9987 -160.8274 -182.7861 -11.0193 15.8824 -1.5391

JOB |

Energies

Energy Value Units
SCF Done: -1581.32097068 Eh

Energy Value Units
HF -1581.3209707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 2.9663 0.8631 5.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9987 -160.8274 -182.7861 -11.0193 15.8824 -1.5391

JOB |

Energies

Energy Value Units
SCF Done: -1581.32097068 Eh

Energy Value Units
HF -1581.3209707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 2.9663 0.8631 5.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9987 -160.8274 -182.7861 -11.0193 15.8824 -1.5391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.43198369 Eh

Energy Value Units
HF -1581.4319837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1753 2.9583 1.0864 5.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7191 -160.5717 -181.6607 -10.8399 14.8206 -1.0968

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