GENERAL INFO

Title: Flometoquin_CONF337_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348855
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: -1581.32162154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2202 1.8715 1.2600 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4250 -157.9857 -183.2812 -17.5242 10.4898 1.8756

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Energies

Energy Value Units
SCF Done: -1581.32162154 Eh
Zero-point correction 0.385217 Eh
Thermal correction to Energy 0.414019 Eh
Thermal correction to Enthalpy 0.414963 Eh
Thermal correction to Gibbs Free Energy 0.321214 Eh
Sum of electronic and zero-point Energies -1580.936404 Eh
Sum of electronic and thermal Energies -1580.907603 Eh
Sum of electronic and thermal Enthalpies -1580.906659 Eh
Sum of electronic and thermal Free Energies -1581.000407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2202 1.8715 1.2600 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4250 -157.9858 -183.2812 -17.5242 10.4898 1.8756

JOB |

Energies

Energy Value Units
SCF Done: -1581.32162154 Eh

Energy Value Units
HF -1581.3216215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2202 1.8715 1.2600 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4250 -157.9857 -183.2812 -17.5242 10.4898 1.8756

JOB |

Energies

Energy Value Units
SCF Done: -1581.32162154 Eh

Energy Value Units
HF -1581.3216215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2202 1.8715 1.2600 3.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4250 -157.9857 -183.2812 -17.5242 10.4898 1.8756

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1581.43268871 Eh

Energy Value Units
HF -1581.4326887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1897 1.8019 1.4641 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1111 -157.9073 -181.9976 -17.4014 9.6385 2.2166

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