GENERAL INFO

Title: picolinafen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358335
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12F4N2O2
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: -1391.04866003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4532 0.3970 2.6792 7.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2551 -155.3282 -150.8572 12.7269 -3.5471 13.3926

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Energies

Energy Value Units
SCF Done: -1391.04866003 Eh
Zero-point correction 0.276053 Eh
Thermal correction to Energy 0.298040 Eh
Thermal correction to Enthalpy 0.298984 Eh
Thermal correction to Gibbs Free Energy 0.220467 Eh
Sum of electronic and zero-point Energies -1390.772607 Eh
Sum of electronic and thermal Energies -1390.750620 Eh
Sum of electronic and thermal Enthalpies -1390.749676 Eh
Sum of electronic and thermal Free Energies -1390.828193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4532 0.3970 2.6792 7.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2551 -155.3281 -150.8572 12.7269 -3.5471 13.3927

JOB |

Energies

Energy Value Units
SCF Done: -1391.04866003 Eh

Energy Value Units
HF -1391.04866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4532 0.3970 2.6792 7.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2551 -155.3282 -150.8572 12.7269 -3.5471 13.3926

JOB |

Energies

Energy Value Units
SCF Done: -1391.04866003 Eh

Energy Value Units
HF -1391.04866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4532 0.3970 2.6792 7.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2551 -155.3282 -150.8572 12.7269 -3.5471 13.3926

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1391.14291204 Eh

Energy Value Units
HF -1391.142912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3227 0.5208 2.5950 7.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3567 -155.1292 -150.3177 12.6956 -3.3489 12.9067

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