GENERAL INFO

Title: Benzpyrimoxan_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352374
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F3N2O3
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: -1253.84409477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 1.8297 -1.1012 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881

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Energies

Energy Value Units
SCF Done: -1253.84409477 Eh
Zero-point correction 0.296804 Eh
Thermal correction to Energy 0.317057 Eh
Thermal correction to Enthalpy 0.318001 Eh
Thermal correction to Gibbs Free Energy 0.242933 Eh
Sum of electronic and zero-point Energies -1253.547291 Eh
Sum of electronic and thermal Energies -1253.527038 Eh
Sum of electronic and thermal Enthalpies -1253.526093 Eh
Sum of electronic and thermal Free Energies -1253.601162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 1.8297 -1.1012 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881

JOB |

Energies

Energy Value Units
SCF Done: -1253.84409477 Eh

Energy Value Units
HF -1253.8440948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 1.8297 -1.1012 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881

JOB |

Energies

Energy Value Units
SCF Done: -1253.84409477 Eh

Energy Value Units
HF -1253.8440948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 1.8297 -1.1012 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9280 -123.0949 -131.3691 18.8969 -3.0750 -0.5881

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1253.92845535 Eh

Energy Value Units
HF -1253.9284553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2242 1.8157 -1.0563 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9368 -123.2377 -131.0422 18.6431 -2.9819 -0.5446

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