GENERAL INFO

Title: Flometoquin_CONF153_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348866
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: -1581.30944398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 1.9055 0.7514 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9258 -164.8984 -182.7816 -7.9235 11.8009 -1.7838

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944398 Eh
Zero-point correction 0.385666 Eh
Thermal correction to Energy 0.414721 Eh
Thermal correction to Enthalpy 0.415665 Eh
Thermal correction to Gibbs Free Energy 0.320337 Eh
Sum of electronic and zero-point Energies -1580.923778 Eh
Sum of electronic and thermal Energies -1580.894723 Eh
Sum of electronic and thermal Enthalpies -1580.893779 Eh
Sum of electronic and thermal Free Energies -1580.989107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 1.9055 0.7514 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9258 -164.8983 -182.7816 -7.9235 11.8009 -1.7838

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944398 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 1.9055 0.7514 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9258 -164.8984 -182.7816 -7.9235 11.8009 -1.7838

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944398 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 1.9055 0.7514 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9258 -164.8984 -182.7816 -7.9235 11.8009 -1.7838

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.42314977 Eh

Energy Value Units
HF -1581.4231498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 1.8606 0.8832 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7130 -164.8157 -181.7191 -7.6085 10.8301 -1.3638

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