GENERAL INFO

Title: pyraclostrobin_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423846
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
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: -1660.54314116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 2.5565 1.6700 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233

JOB |

Energies

Energy Value Units
SCF Done: -1660.54314116 Eh
Zero-point correction 0.345369 Eh
Thermal correction to Energy 0.370033 Eh
Thermal correction to Enthalpy 0.370977 Eh
Thermal correction to Gibbs Free Energy 0.287097 Eh
Sum of electronic and zero-point Energies -1660.197772 Eh
Sum of electronic and thermal Energies -1660.173108 Eh
Sum of electronic and thermal Enthalpies -1660.172164 Eh
Sum of electronic and thermal Free Energies -1660.256045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 2.5565 1.6700 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233

JOB |

Energies

Energy Value Units
SCF Done: -1660.54314116 Eh

Energy Value Units
HF -1660.5431412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 2.5565 1.6700 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233

JOB |

Energies

Energy Value Units
SCF Done: -1660.54314116 Eh

Energy Value Units
HF -1660.5431412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 2.5565 1.6700 3.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.63261611 Eh

Energy Value Units
HF -1660.6326161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9409 2.5077 1.5000 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1915 -147.1619 -157.3647 -30.9629 -1.6289 -2.1638

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