GENERAL INFO

Title: dimethirimol_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381011
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: -670.362700943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 2.1874 2.3459 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720

JOB |

Energies

Energy Value Units
SCF Done: -670.362700943 Eh
Zero-point correction 0.294463 Eh
Thermal correction to Energy 0.311270 Eh
Thermal correction to Enthalpy 0.312214 Eh
Thermal correction to Gibbs Free Energy 0.249248 Eh
Sum of electronic and zero-point Energies -670.068237 Eh
Sum of electronic and thermal Energies -670.051431 Eh
Sum of electronic and thermal Enthalpies -670.050487 Eh
Sum of electronic and thermal Free Energies -670.113453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 2.1874 2.3459 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720

JOB |

Energies

Energy Value Units
SCF Done: -670.362700943 Eh

Energy Value Units
HF -670.3627009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 2.1874 2.3459 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720

JOB |

Energies

Energy Value Units
SCF Done: -670.362700943 Eh

Energy Value Units
HF -670.3627009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 2.1874 2.3459 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.407143987 Eh

Energy Value Units
HF -670.407144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5125 2.1756 2.3380 7.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7352 -98.0209 -96.9387 14.7412 -1.6122 -7.2363

Report data Creative Commons License
This HTML file Creative Commons License