GENERAL INFO

Title: pyraoxystrobin_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423825
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1721.99283341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8871 1.9933 -1.2776 8.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5992 -152.6922 -169.7657 -7.5480 3.7585 -17.8025

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Energies

Energy Value Units
SCF Done: -1721.99283341 Eh
Zero-point correction 0.391469 Eh
Thermal correction to Energy 0.418876 Eh
Thermal correction to Enthalpy 0.419820 Eh
Thermal correction to Gibbs Free Energy 0.331041 Eh
Sum of electronic and zero-point Energies -1721.601365 Eh
Sum of electronic and thermal Energies -1721.573958 Eh
Sum of electronic and thermal Enthalpies -1721.573013 Eh
Sum of electronic and thermal Free Energies -1721.661792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8871 1.9933 -1.2776 8.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5992 -152.6922 -169.7657 -7.5480 3.7585 -17.8025

JOB |

Energies

Energy Value Units
SCF Done: -1721.99283341 Eh

Energy Value Units
HF -1721.9928334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8871 1.9933 -1.2776 8.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5992 -152.6922 -169.7657 -7.5480 3.7585 -17.8025

JOB |

Energies

Energy Value Units
SCF Done: -1721.99283341 Eh

Energy Value Units
HF -1721.9928334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8871 1.9933 -1.2776 8.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5992 -152.6922 -169.7657 -7.5480 3.7585 -17.8025

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1722.08625022 Eh

Energy Value Units
HF -1722.0862502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0019 1.8334 -1.3740 8.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3010 -152.9614 -169.3127 -7.7403 3.6890 -17.2759

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