GENERAL INFO

Title: Flometoquin_CONF358_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348864
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

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 1.9055 0.7516 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9253 -164.8997 -182.7794 -7.9133 11.8094 -1.7877

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944402 Eh
Zero-point correction 0.385666 Eh
Thermal correction to Energy 0.414720 Eh
Thermal correction to Enthalpy 0.415665 Eh
Thermal correction to Gibbs Free Energy 0.320351 Eh
Sum of electronic and zero-point Energies -1580.923778 Eh
Sum of electronic and thermal Energies -1580.894724 Eh
Sum of electronic and thermal Enthalpies -1580.893779 Eh
Sum of electronic and thermal Free Energies -1580.989093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 1.9056 0.7516 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9252 -164.8997 -182.7794 -7.9133 11.8094 -1.7877

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944402 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 1.9055 0.7516 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9253 -164.8997 -182.7794 -7.9133 11.8094 -1.7877

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944402 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 1.9055 0.7516 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9253 -164.8997 -182.7794 -7.9133 11.8094 -1.7877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.42314974 Eh

Energy Value Units
HF -1581.4231497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3801 1.8606 0.8834 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7112 -164.8169 -181.7169 -7.5993 10.8385 -1.3675

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