GENERAL INFO

Title: oxyfluorfen_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11ClF3NO4
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: -1693.90944543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0268 -6.9817 3.2071 8.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2648 -152.0960 -137.5681 36.3945 -4.7394 -2.7451

JOB |

Energies

Energy Value Units
SCF Done: -1693.90944543 Eh
Zero-point correction 0.240957 Eh
Thermal correction to Energy 0.262597 Eh
Thermal correction to Enthalpy 0.263541 Eh
Thermal correction to Gibbs Free Energy 0.184935 Eh
Sum of electronic and zero-point Energies -1693.668488 Eh
Sum of electronic and thermal Energies -1693.646849 Eh
Sum of electronic and thermal Enthalpies -1693.645905 Eh
Sum of electronic and thermal Free Energies -1693.724510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0268 -6.9817 3.2071 8.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2648 -152.0960 -137.5681 36.3945 -4.7394 -2.7451

JOB |

Energies

Energy Value Units
SCF Done: -1693.90944543 Eh

Energy Value Units
HF -1693.9094454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0268 -6.9817 3.2071 8.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2648 -152.0960 -137.5681 36.3945 -4.7394 -2.7451

JOB |

Energies

Energy Value Units
SCF Done: -1693.90944543 Eh

Energy Value Units
HF -1693.9094454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0268 -6.9817 3.2071 8.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2648 -152.0960 -137.5681 36.3945 -4.7394 -2.7451

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1693.99921667 Eh

Energy Value Units
HF -1693.9992167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9618 -6.9610 3.1840 8.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7807 -151.1293 -137.1487 35.8074 -4.5626 -2.6909

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