GENERAL INFO

Title: tetflupyrolimet_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370299
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1393.49652881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.2062 -1.8653 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4895 -141.8536 -152.8845 21.6378 -7.5477 9.0603

JOB |

Energies

Energy Value Units
SCF Done: -1393.49652881 Eh
Zero-point correction 0.322827 Eh
Thermal correction to Energy 0.345478 Eh
Thermal correction to Enthalpy 0.346422 Eh
Thermal correction to Gibbs Free Energy 0.268164 Eh
Sum of electronic and zero-point Energies -1393.173702 Eh
Sum of electronic and thermal Energies -1393.151051 Eh
Sum of electronic and thermal Enthalpies -1393.150106 Eh
Sum of electronic and thermal Free Energies -1393.228365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.2062 -1.8653 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4895 -141.8536 -152.8844 21.6378 -7.5477 9.0603

JOB |

Energies

Energy Value Units
SCF Done: -1393.49652881 Eh

Energy Value Units
HF -1393.4965288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.2062 -1.8653 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4895 -141.8536 -152.8844 21.6378 -7.5477 9.0603

JOB |

Energies

Energy Value Units
SCF Done: -1393.49652881 Eh

Energy Value Units
HF -1393.4965288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2204 2.2062 -1.8653 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4895 -141.8536 -152.8844 21.6378 -7.5477 9.0603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1393.58753437 Eh

Energy Value Units
HF -1393.5875344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2965 2.3474 -1.8125 2.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5390 -141.6822 -152.3081 20.5752 -7.1450 8.8752

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