GENERAL INFO

Title: tetflupyrolimet_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293610
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: -1393.48860063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 1.5031 -4.6972 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8710 -142.2131 -158.5866 25.8026 8.0396 5.0346

JOB |

Energies

Energy Value Units
SCF Done: -1393.48860063 Eh
Zero-point correction 0.322673 Eh
Thermal correction to Energy 0.345438 Eh
Thermal correction to Enthalpy 0.346382 Eh
Thermal correction to Gibbs Free Energy 0.267815 Eh
Sum of electronic and zero-point Energies -1393.165927 Eh
Sum of electronic and thermal Energies -1393.143162 Eh
Sum of electronic and thermal Enthalpies -1393.142218 Eh
Sum of electronic and thermal Free Energies -1393.220785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 1.5031 -4.6972 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8710 -142.2131 -158.5866 25.8026 8.0396 5.0346

JOB |

Energies

Energy Value Units
SCF Done: -1393.48860063 Eh

Energy Value Units
HF -1393.4886006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 1.5031 -4.6972 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8710 -142.2131 -158.5866 25.8026 8.0396 5.0346

JOB |

Energies

Energy Value Units
SCF Done: -1393.48860063 Eh

Energy Value Units
HF -1393.4886006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9534 1.5031 -4.6972 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8710 -142.2131 -158.5866 25.8026 8.0396 5.0346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.57922942 Eh

Energy Value Units
HF -1393.5792294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7384 1.4431 -4.6295 4.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7524 -141.9896 -157.8733 25.3121 7.9668 4.9539

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