GENERAL INFO

Title: Benzpyrimoxan_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352375
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: -1253.84447009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 1.8390 -1.5396 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5844 -117.7345 -138.8669 22.7998 -2.1997 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -1253.84447009 Eh
Zero-point correction 0.296862 Eh
Thermal correction to Energy 0.317046 Eh
Thermal correction to Enthalpy 0.317990 Eh
Thermal correction to Gibbs Free Energy 0.244286 Eh
Sum of electronic and zero-point Energies -1253.547608 Eh
Sum of electronic and thermal Energies -1253.527424 Eh
Sum of electronic and thermal Enthalpies -1253.526480 Eh
Sum of electronic and thermal Free Energies -1253.600184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 1.8390 -1.5396 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5844 -117.7345 -138.8669 22.7998 -2.1997 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -1253.84447009 Eh

Energy Value Units
HF -1253.8444701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 1.8390 -1.5396 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5844 -117.7345 -138.8669 22.7998 -2.1997 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -1253.84447009 Eh

Energy Value Units
HF -1253.8444701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 1.8390 -1.5396 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5844 -117.7345 -138.8669 22.7998 -2.1997 2.3964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92888945 Eh

Energy Value Units
HF -1253.9288894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 1.8389 -1.4824 2.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7206 -118.0896 -138.2856 22.3864 -2.1999 2.3619

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