GENERAL INFO

Title: Flometoquin_CONF276_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348865
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: -1581.30944401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.9056 0.7515 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9247 -164.9001 -182.7795 -7.9139 11.8090 -1.7875

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944401 Eh
Zero-point correction 0.385666 Eh
Thermal correction to Energy 0.414720 Eh
Thermal correction to Enthalpy 0.415664 Eh
Thermal correction to Gibbs Free Energy 0.320356 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 -1580.893780 Eh
Sum of electronic and thermal Free Energies -1580.989088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.9056 0.7515 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9247 -164.9001 -182.7795 -7.9139 11.8090 -1.7875

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944401 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.9056 0.7515 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9247 -164.9001 -182.7795 -7.9139 11.8090 -1.7875

JOB |

Energies

Energy Value Units
SCF Done: -1581.30944401 Eh

Energy Value Units
HF -1581.309444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4761 1.9056 0.7515 4.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9247 -164.9001 -182.7795 -7.9139 11.8090 -1.7875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.42314943 Eh

Energy Value Units
HF -1581.4231494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3803 1.8607 0.8833 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7108 -164.8173 -181.7171 -7.5999 10.8380 -1.3673

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