GENERAL INFO

Title: Benzpyrimoxan_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352376
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: -1253.84464305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 -2.2792 5.9894 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744

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Energies

Energy Value Units
SCF Done: -1253.84464305 Eh
Zero-point correction 0.296960 Eh
Thermal correction to Energy 0.317009 Eh
Thermal correction to Enthalpy 0.317953 Eh
Thermal correction to Gibbs Free Energy 0.244161 Eh
Sum of electronic and zero-point Energies -1253.547683 Eh
Sum of electronic and thermal Energies -1253.527634 Eh
Sum of electronic and thermal Enthalpies -1253.526690 Eh
Sum of electronic and thermal Free Energies -1253.600482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 -2.2792 5.9894 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744

JOB |

Energies

Energy Value Units
SCF Done: -1253.84464305 Eh

Energy Value Units
HF -1253.8446431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 -2.2792 5.9894 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744

JOB |

Energies

Energy Value Units
SCF Done: -1253.84464305 Eh

Energy Value Units
HF -1253.8446431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 -2.2792 5.9894 7.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4232 -132.2071 -138.0371 27.7880 -1.7863 7.3744

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1253.92900098 Eh

Energy Value Units
HF -1253.929001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1804 -2.2737 5.8329 7.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6828 -132.0692 -137.4531 26.8694 -1.7329 7.2363

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