GENERAL INFO

Title: tetflupyrolimet_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293608
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: -1393.48949201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -1.1726 -3.1935 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1627 -141.3635 -159.5771 31.0681 -0.0778 4.5843

JOB |

Energies

Energy Value Units
SCF Done: -1393.48949201 Eh
Zero-point correction 0.322840 Eh
Thermal correction to Energy 0.346593 Eh
Thermal correction to Enthalpy 0.347537 Eh
Thermal correction to Gibbs Free Energy 0.264669 Eh
Sum of electronic and zero-point Energies -1393.166652 Eh
Sum of electronic and thermal Energies -1393.142899 Eh
Sum of electronic and thermal Enthalpies -1393.141955 Eh
Sum of electronic and thermal Free Energies -1393.224823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -1.1726 -3.1935 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1627 -141.3635 -159.5771 31.0681 -0.0778 4.5843

JOB |

Energies

Energy Value Units
SCF Done: -1393.48949201 Eh

Energy Value Units
HF -1393.489492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -1.1726 -3.1935 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1627 -141.3635 -159.5771 31.0681 -0.0778 4.5843

JOB |

Energies

Energy Value Units
SCF Done: -1393.48949201 Eh

Energy Value Units
HF -1393.489492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -1.1726 -3.1935 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1627 -141.3635 -159.5771 31.0681 -0.0778 4.5843

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.58006442 Eh

Energy Value Units
HF -1393.5800644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1231 -1.0626 -3.2277 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2566 -141.3684 -158.7814 30.3111 0.4445 4.5348

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