GENERAL INFO

Title: pyraclostrobin_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423855
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

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Energies

Energy Value Units
SCF Done: -1660.55064388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -2.0445 0.3024 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154

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Energies

Energy Value Units
SCF Done: -1660.55064388 Eh
Zero-point correction 0.345706 Eh
Thermal correction to Energy 0.370296 Eh
Thermal correction to Enthalpy 0.371240 Eh
Thermal correction to Gibbs Free Energy 0.288835 Eh
Sum of electronic and zero-point Energies -1660.204937 Eh
Sum of electronic and thermal Energies -1660.180348 Eh
Sum of electronic and thermal Enthalpies -1660.179404 Eh
Sum of electronic and thermal Free Energies -1660.261809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -2.0445 0.3024 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154

JOB |

Energies

Energy Value Units
SCF Done: -1660.55064388 Eh

Energy Value Units
HF -1660.5506439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -2.0445 0.3024 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154

JOB |

Energies

Energy Value Units
SCF Done: -1660.55064388 Eh

Energy Value Units
HF -1660.5506439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -2.0445 0.3024 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8438 -147.7428 -164.3424 17.8960 17.4585 3.0154

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1660.64056006 Eh

Energy Value Units
HF -1660.6405601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -1.9364 0.1421 2.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4811 -147.5261 -164.1443 17.4418 17.1823 2.8990

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