GENERAL INFO

Title: dimethirimol_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381010
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: -670.362413588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3033 3.2825 1.4966 7.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986

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Energies

Energy Value Units
SCF Done: -670.362413588 Eh
Zero-point correction 0.294295 Eh
Thermal correction to Energy 0.311137 Eh
Thermal correction to Enthalpy 0.312081 Eh
Thermal correction to Gibbs Free Energy 0.248816 Eh
Sum of electronic and zero-point Energies -670.068118 Eh
Sum of electronic and thermal Energies -670.051277 Eh
Sum of electronic and thermal Enthalpies -670.050332 Eh
Sum of electronic and thermal Free Energies -670.113597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3033 3.2825 1.4966 7.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986

JOB |

Energies

Energy Value Units
SCF Done: -670.362413588 Eh

Energy Value Units
HF -670.3624136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3033 3.2825 1.4966 7.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986

JOB |

Energies

Energy Value Units
SCF Done: -670.362413588 Eh

Energy Value Units
HF -670.3624136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3033 3.2825 1.4966 7.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.406887230 Eh

Energy Value Units
HF -670.4068872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2979 3.2731 1.4729 7.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5323 -104.6545 -93.4365 11.6761 -3.3895 -2.6738

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