GENERAL INFO

Title: fluoxastrobin_Z_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424154
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.38078394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0130 -0.9913 1.7558 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2662 -164.1525 -189.4170 21.4927 -11.6243 -1.7703

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Energies

Energy Value Units
SCF Done: -1965.38078394 Eh
Zero-point correction 0.347757 Eh
Thermal correction to Energy 0.375106 Eh
Thermal correction to Enthalpy 0.376051 Eh
Thermal correction to Gibbs Free Energy 0.286870 Eh
Sum of electronic and zero-point Energies -1965.033026 Eh
Sum of electronic and thermal Energies -1965.005678 Eh
Sum of electronic and thermal Enthalpies -1965.004733 Eh
Sum of electronic and thermal Free Energies -1965.093914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0130 -0.9913 1.7558 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2662 -164.1525 -189.4170 21.4927 -11.6243 -1.7703

JOB |

Energies

Energy Value Units
SCF Done: -1965.38078394 Eh

Energy Value Units
HF -1965.3807839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0130 -0.9913 1.7558 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2662 -164.1525 -189.4170 21.4927 -11.6243 -1.7703

JOB |

Energies

Energy Value Units
SCF Done: -1965.38078394 Eh

Energy Value Units
HF -1965.3807839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0130 -0.9913 1.7558 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2662 -164.1525 -189.4170 21.4927 -11.6243 -1.7703

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.49355552 Eh

Energy Value Units
HF -1965.4935555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 -1.0534 1.5514 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0380 -164.4390 -188.4890 20.6579 -11.3101 -1.5547

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