GENERAL INFO

Title: pyraclostrobin_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233627
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: -1660.55064345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 -2.0484 0.3058 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374

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Energies

Energy Value Units
SCF Done: -1660.55064345 Eh
Zero-point correction 0.345708 Eh
Thermal correction to Energy 0.370298 Eh
Thermal correction to Enthalpy 0.371242 Eh
Thermal correction to Gibbs Free Energy 0.288834 Eh
Sum of electronic and zero-point Energies -1660.204935 Eh
Sum of electronic and thermal Energies -1660.180346 Eh
Sum of electronic and thermal Enthalpies -1660.179401 Eh
Sum of electronic and thermal Free Energies -1660.261810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 -2.0484 0.3058 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374

JOB |

Energies

Energy Value Units
SCF Done: -1660.55064345 Eh

Energy Value Units
HF -1660.5506435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 -2.0484 0.3058 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374

JOB |

Energies

Energy Value Units
SCF Done: -1660.55064345 Eh

Energy Value Units
HF -1660.5506435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4092 -2.0484 0.3058 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.64056055 Eh

Energy Value Units
HF -1660.6405606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4329 -1.9402 0.1453 2.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4835 -147.5412 -164.1370 17.4197 17.1769 2.9205

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