GENERAL INFO

Title: Flometoquin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348857
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: -1581.32162766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -2.1309 -0.9739 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2832 -165.0068 -178.2586 -9.1518 -0.4339 -0.8332

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Energies

Energy Value Units
SCF Done: -1581.32162766 Eh
Zero-point correction 0.384819 Eh
Thermal correction to Energy 0.413730 Eh
Thermal correction to Enthalpy 0.414674 Eh
Thermal correction to Gibbs Free Energy 0.321163 Eh
Sum of electronic and zero-point Energies -1580.936809 Eh
Sum of electronic and thermal Energies -1580.907898 Eh
Sum of electronic and thermal Enthalpies -1580.906954 Eh
Sum of electronic and thermal Free Energies -1581.000464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -2.1309 -0.9739 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2832 -165.0068 -178.2586 -9.1518 -0.4339 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -1581.32162766 Eh

Energy Value Units
HF -1581.3216277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -2.1309 -0.9739 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2832 -165.0068 -178.2586 -9.1518 -0.4339 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -1581.32162766 Eh

Energy Value Units
HF -1581.3216277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -2.1309 -0.9739 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2832 -165.0068 -178.2586 -9.1518 -0.4339 -0.8332

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1581.43249155 Eh

Energy Value Units
HF -1581.4324916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 -2.1101 -1.1493 2.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3356 -164.1698 -177.5447 -9.0265 -0.5721 -0.4074

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