GENERAL INFO

Title: Benzpyrimoxan_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352378
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: -1253.84466997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4594 -2.4125 5.7721 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8355 -132.2881 -137.6310 -27.6476 2.5053 7.6041

JOB |

Energies

Energy Value Units
SCF Done: -1253.84466997 Eh
Zero-point correction 0.296977 Eh
Thermal correction to Energy 0.317018 Eh
Thermal correction to Enthalpy 0.317962 Eh
Thermal correction to Gibbs Free Energy 0.244157 Eh
Sum of electronic and zero-point Energies -1253.547693 Eh
Sum of electronic and thermal Energies -1253.527652 Eh
Sum of electronic and thermal Enthalpies -1253.526708 Eh
Sum of electronic and thermal Free Energies -1253.600512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4594 -2.4125 5.7721 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8356 -132.2881 -137.6310 -27.6476 2.5053 7.6041

JOB |

Energies

Energy Value Units
SCF Done: -1253.84466997 Eh

Energy Value Units
HF -1253.84467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4594 -2.4125 5.7721 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8355 -132.2881 -137.6310 -27.6476 2.5053 7.6041

JOB |

Energies

Energy Value Units
SCF Done: -1253.84466997 Eh

Energy Value Units
HF -1253.84467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4594 -2.4125 5.7721 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8355 -132.2881 -137.6310 -27.6476 2.5053 7.6041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.92902200 Eh

Energy Value Units
HF -1253.929022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3168 -2.3895 5.6268 7.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0134 -132.1778 -137.0698 -26.7978 2.4008 7.4353

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