GENERAL INFO

Title: tetflupyrolimet_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370301
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: -1393.49664119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3073 6.3034 -1.6121 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6213 -136.8637 -160.6977 -31.5998 4.0723 -3.0840

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Energies

Energy Value Units
SCF Done: -1393.49664119 Eh
Zero-point correction 0.322803 Eh
Thermal correction to Energy 0.346391 Eh
Thermal correction to Enthalpy 0.347335 Eh
Thermal correction to Gibbs Free Energy 0.265660 Eh
Sum of electronic and zero-point Energies -1393.173838 Eh
Sum of electronic and thermal Energies -1393.150250 Eh
Sum of electronic and thermal Enthalpies -1393.149306 Eh
Sum of electronic and thermal Free Energies -1393.230982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3073 6.3034 -1.6121 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6213 -136.8637 -160.6977 -31.5997 4.0723 -3.0840

JOB |

Energies

Energy Value Units
SCF Done: -1393.49664119 Eh

Energy Value Units
HF -1393.4966412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3073 6.3034 -1.6121 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6213 -136.8637 -160.6977 -31.5997 4.0723 -3.0840

JOB |

Energies

Energy Value Units
SCF Done: -1393.49664119 Eh

Energy Value Units
HF -1393.4966412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3073 6.3034 -1.6121 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6213 -136.8637 -160.6977 -31.5997 4.0723 -3.0840

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1393.58756537 Eh

Energy Value Units
HF -1393.5875654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2384 6.2981 -1.4830 7.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6054 -136.6983 -159.9393 -30.3257 4.0860 -3.1524

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