GENERAL INFO

Title: pyraclostrobin_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233625
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 2.2001 1.0234 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5879 -148.6867 -158.3559 -28.4335 -1.1064 -0.4368

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973583 Eh
Zero-point correction 0.345563 Eh
Thermal correction to Energy 0.370210 Eh
Thermal correction to Enthalpy 0.371155 Eh
Thermal correction to Gibbs Free Energy 0.287571 Eh
Sum of electronic and zero-point Energies -1660.204172 Eh
Sum of electronic and thermal Energies -1660.179525 Eh
Sum of electronic and thermal Enthalpies -1660.178581 Eh
Sum of electronic and thermal Free Energies -1660.262164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 2.2001 1.0234 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5878 -148.6867 -158.3559 -28.4335 -1.1064 -0.4368

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973583 Eh

Energy Value Units
HF -1660.5497358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 2.2001 1.0234 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5879 -148.6867 -158.3559 -28.4335 -1.1064 -0.4368

JOB |

Energies

Energy Value Units
SCF Done: -1660.54973583 Eh

Energy Value Units
HF -1660.5497358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 2.2001 1.0234 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5879 -148.6867 -158.3559 -28.4335 -1.1064 -0.4368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.63983553 Eh

Energy Value Units
HF -1660.6398355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8060 2.1466 0.8528 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5000 -148.9754 -158.0637 -27.9727 -0.7098 -0.1048

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