GENERAL INFO

Title: Flometoquin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348853
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: -1581.32339285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.0412 -0.7077 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3635 -162.8556 -177.8296 10.7323 3.1106 -0.6225

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Energies

Energy Value Units
SCF Done: -1581.32339285 Eh
Zero-point correction 0.385191 Eh
Thermal correction to Energy 0.413900 Eh
Thermal correction to Enthalpy 0.414844 Eh
Thermal correction to Gibbs Free Energy 0.323402 Eh
Sum of electronic and zero-point Energies -1580.938202 Eh
Sum of electronic and thermal Energies -1580.909493 Eh
Sum of electronic and thermal Enthalpies -1580.908549 Eh
Sum of electronic and thermal Free Energies -1580.999991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.0412 -0.7077 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3635 -162.8556 -177.8296 10.7323 3.1106 -0.6225

JOB |

Energies

Energy Value Units
SCF Done: -1581.32339285 Eh

Energy Value Units
HF -1581.3233928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.0412 -0.7077 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3635 -162.8556 -177.8296 10.7323 3.1106 -0.6225

JOB |

Energies

Energy Value Units
SCF Done: -1581.32339285 Eh

Energy Value Units
HF -1581.3233928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 -1.0412 -0.7077 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3635 -162.8556 -177.8296 10.7323 3.1106 -0.6225

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.43424058 Eh

Energy Value Units
HF -1581.4342406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9156 -0.9852 -0.8797 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2256 -162.1216 -177.1743 10.7045 3.1453 -0.2196

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