GENERAL INFO

Title: picoxystrobin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423879
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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: -1351.16414229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 1.4593 1.0425 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9482 -124.0984 -149.8190 -6.5164 0.1052 3.9603

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Energies

Energy Value Units
SCF Done: -1351.16414229 Eh
Zero-point correction 0.314219 Eh
Thermal correction to Energy 0.338308 Eh
Thermal correction to Enthalpy 0.339252 Eh
Thermal correction to Gibbs Free Energy 0.258209 Eh
Sum of electronic and zero-point Energies -1350.849924 Eh
Sum of electronic and thermal Energies -1350.825834 Eh
Sum of electronic and thermal Enthalpies -1350.824890 Eh
Sum of electronic and thermal Free Energies -1350.905933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 1.4593 1.0425 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9482 -124.0984 -149.8190 -6.5164 0.1052 3.9603

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Energies

Energy Value Units
SCF Done: -1351.16414229 Eh

Energy Value Units
HF -1351.1641423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 1.4593 1.0425 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9482 -124.0984 -149.8190 -6.5164 0.1052 3.9603

JOB |

Energies

Energy Value Units
SCF Done: -1351.16414229 Eh

Energy Value Units
HF -1351.1641423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2532 1.4593 1.0425 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9482 -124.0984 -149.8190 -6.5164 0.1052 3.9603

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.25621921 Eh

Energy Value Units
HF -1351.2562192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3675 1.3157 1.1297 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4793 -124.0811 -149.4651 -6.2725 0.0374 4.1515

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