GENERAL INFO

Title: tetflupyrolimet_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370303
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

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Energies

Energy Value Units
SCF Done: -1393.49653493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 1.8091 4.7634 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3654 -151.5557 -153.4730 -2.6641 -13.7690 -11.7310

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Energies

Energy Value Units
SCF Done: -1393.49653493 Eh
Zero-point correction 0.322912 Eh
Thermal correction to Energy 0.346531 Eh
Thermal correction to Enthalpy 0.347475 Eh
Thermal correction to Gibbs Free Energy 0.264724 Eh
Sum of electronic and zero-point Energies -1393.173623 Eh
Sum of electronic and thermal Energies -1393.150004 Eh
Sum of electronic and thermal Enthalpies -1393.149060 Eh
Sum of electronic and thermal Free Energies -1393.231810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 1.8091 4.7634 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3655 -151.5557 -153.4730 -2.6641 -13.7690 -11.7309

JOB |

Energies

Energy Value Units
SCF Done: -1393.49653493 Eh

Energy Value Units
HF -1393.4965349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 1.8091 4.7634 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3654 -151.5557 -153.4730 -2.6641 -13.7690 -11.7310

JOB |

Energies

Energy Value Units
SCF Done: -1393.49653493 Eh

Energy Value Units
HF -1393.4965349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 1.8091 4.7634 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3654 -151.5557 -153.4730 -2.6641 -13.7690 -11.7310

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1393.58738957 Eh

Energy Value Units
HF -1393.5873896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 1.5804 4.6238 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4228 -151.1622 -152.7985 -2.9209 -13.5330 -11.5772

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