GENERAL INFO

Title: pyraclostrobin_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423848
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1660.54422325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -2.6051 0.5480 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422325 Eh
Zero-point correction 0.345650 Eh
Thermal correction to Energy 0.370200 Eh
Thermal correction to Enthalpy 0.371145 Eh
Thermal correction to Gibbs Free Energy 0.288813 Eh
Sum of electronic and zero-point Energies -1660.198573 Eh
Sum of electronic and thermal Energies -1660.174023 Eh
Sum of electronic and thermal Enthalpies -1660.173079 Eh
Sum of electronic and thermal Free Energies -1660.255410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -2.6051 0.5480 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422325 Eh

Energy Value Units
HF -1660.5442232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -2.6051 0.5480 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1660.54422325 Eh

Energy Value Units
HF -1660.5442232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -2.6051 0.5480 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.63359461 Eh

Energy Value Units
HF -1660.6335946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2852 -2.4916 0.3602 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3264 -147.9562 -163.2847 18.3546 18.8113 4.2130

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