GENERAL INFO

Title: pyraoxystrobin_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423816
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H21ClN2O4
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: -1721.98608265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2248 1.8257 -1.7676 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7702 -155.9962 -164.7223 -7.6533 7.2850 -18.7347

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608265 Eh
Zero-point correction 0.391177 Eh
Thermal correction to Energy 0.418769 Eh
Thermal correction to Enthalpy 0.419713 Eh
Thermal correction to Gibbs Free Energy 0.329155 Eh
Sum of electronic and zero-point Energies -1721.594906 Eh
Sum of electronic and thermal Energies -1721.567314 Eh
Sum of electronic and thermal Enthalpies -1721.566369 Eh
Sum of electronic and thermal Free Energies -1721.656927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2248 1.8257 -1.7676 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7703 -155.9962 -164.7223 -7.6533 7.2849 -18.7347

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608265 Eh

Energy Value Units
HF -1721.9860826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2248 1.8257 -1.7676 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7702 -155.9962 -164.7223 -7.6533 7.2850 -18.7347

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608265 Eh

Energy Value Units
HF -1721.9860826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2248 1.8257 -1.7676 8.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7702 -155.9962 -164.7223 -7.6533 7.2850 -18.7347

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1722.07892932 Eh

Energy Value Units
HF -1722.0789293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3681 1.6419 -1.8289 8.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3562 -156.1929 -164.3485 -7.8627 7.1707 -18.2186

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