GENERAL INFO

Title: dimethirimol_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381014
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.367893411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2078 2.7956 1.1869 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3473 -103.7118 -93.9030 11.0987 -2.5940 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -670.367893411 Eh
Zero-point correction 0.294475 Eh
Thermal correction to Energy 0.311315 Eh
Thermal correction to Enthalpy 0.312259 Eh
Thermal correction to Gibbs Free Energy 0.249190 Eh
Sum of electronic and zero-point Energies -670.073418 Eh
Sum of electronic and thermal Energies -670.056579 Eh
Sum of electronic and thermal Enthalpies -670.055634 Eh
Sum of electronic and thermal Free Energies -670.118703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2078 2.7956 1.1869 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3473 -103.7118 -93.9030 11.0987 -2.5940 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -670.367893411 Eh

Energy Value Units
HF -670.3678934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2078 2.7956 1.1869 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3473 -103.7118 -93.9030 11.0987 -2.5940 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -670.367893411 Eh

Energy Value Units
HF -670.3678934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2078 2.7956 1.1869 6.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3473 -103.7118 -93.9030 11.0987 -2.5940 -2.5866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.412563370 Eh

Energy Value Units
HF -670.4125634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1890 2.7856 1.1692 6.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5684 -103.5322 -93.5774 10.8726 -2.4594 -2.5549

Report data Creative Commons License
This HTML file Creative Commons License