GENERAL INFO

Title: pyrimethanil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396292
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -629.594613161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 0.0842 -0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -629.594613160 Eh
Zero-point correction 0.228434 Eh
Thermal correction to Energy 0.242019 Eh
Thermal correction to Enthalpy 0.242963 Eh
Thermal correction to Gibbs Free Energy 0.185683 Eh
Sum of electronic and zero-point Energies -629.366180 Eh
Sum of electronic and thermal Energies -629.352594 Eh
Sum of electronic and thermal Enthalpies -629.351650 Eh
Sum of electronic and thermal Free Energies -629.408930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 0.0842 -0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -629.594613160 Eh

Energy Value Units
HF -629.5946132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 0.0842 -0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -629.594613160 Eh

Energy Value Units
HF -629.5946132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 0.0842 -0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3329 -79.4665 -94.1945 -5.0323 0.0865 -0.0822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.638540680 Eh

Energy Value Units
HF -629.6385407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6998 0.0537 -0.0050 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7873 -79.4929 -93.8096 -4.9773 0.0833 -0.0806

Report data Creative Commons License
This HTML file Creative Commons License