GENERAL INFO

Title: dimethirimol_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381009
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -670.362643679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1934 -3.5417 1.2195 7.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3681 -106.2425 -93.0682 -11.0080 -6.3854 4.4756

JOB |

Energies

Energy Value Units
SCF Done: -670.362643679 Eh
Zero-point correction 0.294723 Eh
Thermal correction to Energy 0.311429 Eh
Thermal correction to Enthalpy 0.312373 Eh
Thermal correction to Gibbs Free Energy 0.249980 Eh
Sum of electronic and zero-point Energies -670.067921 Eh
Sum of electronic and thermal Energies -670.051215 Eh
Sum of electronic and thermal Enthalpies -670.050271 Eh
Sum of electronic and thermal Free Energies -670.112664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1934 -3.5418 1.2195 7.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3681 -106.2425 -93.0683 -11.0080 -6.3854 4.4756

JOB |

Energies

Energy Value Units
SCF Done: -670.362643679 Eh

Energy Value Units
HF -670.3626437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1934 -3.5417 1.2195 7.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3681 -106.2424 -93.0682 -11.0080 -6.3854 4.4756

JOB |

Energies

Energy Value Units
SCF Done: -670.362643679 Eh

Energy Value Units
HF -670.3626437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1934 -3.5417 1.2195 7.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3681 -106.2424 -93.0682 -11.0080 -6.3854 4.4756

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.407124806 Eh

Energy Value Units
HF -670.4071248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1709 -3.5371 1.2156 7.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5719 -106.0291 -92.7768 -10.9181 -6.4212 4.4146

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