GENERAL INFO

Title: pyraoxystrobin_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423817
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: -1721.98608264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2249 1.8265 -1.7677 8.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7743 -155.9930 -164.7262 -7.6514 7.2781 -18.7368

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608264 Eh
Zero-point correction 0.391180 Eh
Thermal correction to Energy 0.418770 Eh
Thermal correction to Enthalpy 0.419714 Eh
Thermal correction to Gibbs Free Energy 0.329180 Eh
Sum of electronic and zero-point Energies -1721.594903 Eh
Sum of electronic and thermal Energies -1721.567313 Eh
Sum of electronic and thermal Enthalpies -1721.566368 Eh
Sum of electronic and thermal Free Energies -1721.656902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2249 1.8265 -1.7677 8.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7743 -155.9930 -164.7262 -7.6515 7.2781 -18.7368

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608264 Eh

Energy Value Units
HF -1721.9860826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2249 1.8265 -1.7677 8.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7743 -155.9930 -164.7262 -7.6514 7.2781 -18.7368

JOB |

Energies

Energy Value Units
SCF Done: -1721.98608264 Eh

Energy Value Units
HF -1721.9860826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2249 1.8265 -1.7677 8.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7743 -155.9930 -164.7262 -7.6514 7.2781 -18.7368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1722.07892935 Eh

Energy Value Units
HF -1722.0789294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3682 1.6427 -1.8291 8.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3604 -156.1894 -164.3523 -7.8609 7.1640 -18.2208

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