GENERAL INFO

Title: tetflupyrolimet_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370295
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: -1393.48908489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1765 3.7409 3.1426 7.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4834 -154.8486 -160.1054 -34.9191 11.0993 1.7841

JOB |

Energies

Energy Value Units
SCF Done: -1393.48908489 Eh
Zero-point correction 0.322530 Eh
Thermal correction to Energy 0.346329 Eh
Thermal correction to Enthalpy 0.347273 Eh
Thermal correction to Gibbs Free Energy 0.264642 Eh
Sum of electronic and zero-point Energies -1393.166555 Eh
Sum of electronic and thermal Energies -1393.142756 Eh
Sum of electronic and thermal Enthalpies -1393.141811 Eh
Sum of electronic and thermal Free Energies -1393.224443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1765 3.7409 3.1426 7.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4834 -154.8486 -160.1054 -34.9191 11.0993 1.7841

JOB |

Energies

Energy Value Units
SCF Done: -1393.48908489 Eh

Energy Value Units
HF -1393.4890849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1765 3.7409 3.1426 7.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4834 -154.8486 -160.1054 -34.9191 11.0993 1.7841

JOB |

Energies

Energy Value Units
SCF Done: -1393.48908489 Eh

Energy Value Units
HF -1393.4890849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1765 3.7409 3.1426 7.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4834 -154.8486 -160.1054 -34.9191 11.0993 1.7841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.57965493 Eh

Energy Value Units
HF -1393.5796549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1888 3.6044 3.1099 7.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5351 -154.3089 -159.3654 -34.2854 10.8252 1.6889

Report data Creative Commons License
This HTML file Creative Commons License