GENERAL INFO

Title: tetflupyrolimet_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370302
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: -1393.49664112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3094 6.3019 1.6107 7.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820

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Energies

Energy Value Units
SCF Done: -1393.49664112 Eh
Zero-point correction 0.322802 Eh
Thermal correction to Energy 0.346391 Eh
Thermal correction to Enthalpy 0.347335 Eh
Thermal correction to Gibbs Free Energy 0.265649 Eh
Sum of electronic and zero-point Energies -1393.173839 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 -1393.230992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3094 6.3019 1.6107 7.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820

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Energies

Energy Value Units
SCF Done: -1393.49664112 Eh

Energy Value Units
HF -1393.4966411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3094 6.3019 1.6107 7.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820

JOB |

Energies

Energy Value Units
SCF Done: -1393.49664112 Eh

Energy Value Units
HF -1393.4966411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3094 6.3019 1.6107 7.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6228 -136.8587 -160.7010 31.6070 4.0753 3.0820

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1393.58756532 Eh

Energy Value Units
HF -1393.5875653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2404 6.2967 1.4816 7.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6067 -136.6933 -159.9426 30.3328 4.0887 3.1501

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