GENERAL INFO

Title: tetflupyrolimet_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370298
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F4N2O2
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: -1393.48978417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6573 2.8229 -1.0267 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635

JOB |

Energies

Energy Value Units
SCF Done: -1393.48978417 Eh
Zero-point correction 0.323099 Eh
Thermal correction to Energy 0.346776 Eh
Thermal correction to Enthalpy 0.347720 Eh
Thermal correction to Gibbs Free Energy 0.264994 Eh
Sum of electronic and zero-point Energies -1393.166685 Eh
Sum of electronic and thermal Energies -1393.143008 Eh
Sum of electronic and thermal Enthalpies -1393.142064 Eh
Sum of electronic and thermal Free Energies -1393.224790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6573 2.8229 -1.0267 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635

JOB |

Energies

Energy Value Units
SCF Done: -1393.48978417 Eh

Energy Value Units
HF -1393.4897842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6573 2.8229 -1.0267 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635

JOB |

Energies

Energy Value Units
SCF Done: -1393.48978417 Eh

Energy Value Units
HF -1393.4897842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6573 2.8229 -1.0267 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4360 -152.3410 -162.1823 40.8403 0.8560 -1.9635

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.58033795 Eh

Energy Value Units
HF -1393.5803379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5735 2.7607 -1.1418 7.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8253 -151.8938 -161.3367 39.8755 1.1668 -1.7888

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