GENERAL INFO

Title: pyrimethanil_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N3
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: -629.587370436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8681 0.0621 -0.0278 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -629.587370436 Eh
Zero-point correction 0.228363 Eh
Thermal correction to Energy 0.241954 Eh
Thermal correction to Enthalpy 0.242899 Eh
Thermal correction to Gibbs Free Energy 0.186110 Eh
Sum of electronic and zero-point Energies -629.359007 Eh
Sum of electronic and thermal Energies -629.345416 Eh
Sum of electronic and thermal Enthalpies -629.344472 Eh
Sum of electronic and thermal Free Energies -629.401260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8681 0.0621 -0.0278 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -629.587370436 Eh

Energy Value Units
HF -629.5873704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8681 0.0621 -0.0278 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -629.587370436 Eh

Energy Value Units
HF -629.5873704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8681 0.0621 -0.0278 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.631186827 Eh

Energy Value Units
HF -629.6311868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8600 0.0292 -0.0291 2.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3094 -79.1776 -93.8464 5.4124 0.1377 0.4985

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