GENERAL INFO

Title: Flometoquin_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348867
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: -1581.31025231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -1.0969 -0.8499 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2613 -167.2312 -181.0007 6.3049 -4.6297 -2.1401

JOB |

Energies

Energy Value Units
SCF Done: -1581.31025231 Eh
Zero-point correction 0.385751 Eh
Thermal correction to Energy 0.414800 Eh
Thermal correction to Enthalpy 0.415744 Eh
Thermal correction to Gibbs Free Energy 0.321190 Eh
Sum of electronic and zero-point Energies -1580.924502 Eh
Sum of electronic and thermal Energies -1580.895452 Eh
Sum of electronic and thermal Enthalpies -1580.894508 Eh
Sum of electronic and thermal Free Energies -1580.989062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -1.0969 -0.8499 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2613 -167.2312 -181.0007 6.3049 -4.6297 -2.1401

JOB |

Energies

Energy Value Units
SCF Done: -1581.31025231 Eh

Energy Value Units
HF -1581.3102523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -1.0969 -0.8499 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2613 -167.2312 -181.0007 6.3049 -4.6297 -2.1401

JOB |

Energies

Energy Value Units
SCF Done: -1581.31025231 Eh

Energy Value Units
HF -1581.3102523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -1.0969 -0.8499 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2613 -167.2312 -181.0007 6.3049 -4.6297 -2.1401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1581.42370083 Eh

Energy Value Units
HF -1581.4237008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1418 -1.0870 -0.9443 1.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1219 -166.6873 -180.1195 6.2234 -4.2829 -1.7097

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