GENERAL INFO

Title: Benzpyrimoxan_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352377
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: -1253.84464108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4759 -2.5495 5.8051 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943

JOB |

Energies

Energy Value Units
SCF Done: -1253.84464108 Eh
Zero-point correction 0.296994 Eh
Thermal correction to Energy 0.317020 Eh
Thermal correction to Enthalpy 0.317964 Eh
Thermal correction to Gibbs Free Energy 0.244517 Eh
Sum of electronic and zero-point Energies -1253.547647 Eh
Sum of electronic and thermal Energies -1253.527621 Eh
Sum of electronic and thermal Enthalpies -1253.526677 Eh
Sum of electronic and thermal Free Energies -1253.600124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4759 -2.5495 5.8051 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943

JOB |

Energies

Energy Value Units
SCF Done: -1253.84464108 Eh

Energy Value Units
HF -1253.8446411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4759 -2.5495 5.8051 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943

JOB |

Energies

Energy Value Units
SCF Done: -1253.84464108 Eh

Energy Value Units
HF -1253.8446411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4759 -2.5495 5.8051 7.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3319 -132.1128 -137.6038 27.0542 -2.1797 7.6943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92901728 Eh

Energy Value Units
HF -1253.9290173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3242 -2.5214 5.6622 7.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4106 -132.0089 -137.0488 26.2257 -2.0794 7.5249

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