GENERAL INFO

Title: pyrimethanil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396288
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: -629.587370505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8674 0.0617 0.0269 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8822 -79.1853 -94.2192 -5.4571 0.1485 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -629.587370505 Eh
Zero-point correction 0.228381 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242905 Eh
Thermal correction to Gibbs Free Energy 0.186220 Eh
Sum of electronic and zero-point Energies -629.358989 Eh
Sum of electronic and thermal Energies -629.345410 Eh
Sum of electronic and thermal Enthalpies -629.344466 Eh
Sum of electronic and thermal Free Energies -629.401150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8674 0.0617 0.0269 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8822 -79.1853 -94.2192 -5.4571 0.1485 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -629.587370505 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8674 0.0617 0.0269 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8822 -79.1853 -94.2192 -5.4571 0.1485 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -629.587370505 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8674 0.0617 0.0269 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8822 -79.1853 -94.2192 -5.4571 0.1485 -0.5023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.631186906 Eh

Energy Value Units
HF -629.6311869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8592 0.0288 0.0283 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3061 -79.1793 -93.8459 -5.4111 0.1483 -0.4874

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