GENERAL INFO

Title: fluoxastrobin_Z_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424155
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: -1965.38126136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 2.9494 0.3945 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9292 -166.5787 -190.0291 9.2872 -9.0549 10.1160

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Energies

Energy Value Units
SCF Done: -1965.38126136 Eh
Zero-point correction 0.347732 Eh
Thermal correction to Energy 0.375077 Eh
Thermal correction to Enthalpy 0.376022 Eh
Thermal correction to Gibbs Free Energy 0.287682 Eh
Sum of electronic and zero-point Energies -1965.033529 Eh
Sum of electronic and thermal Energies -1965.006184 Eh
Sum of electronic and thermal Enthalpies -1965.005240 Eh
Sum of electronic and thermal Free Energies -1965.093579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 2.9494 0.3945 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9292 -166.5787 -190.0291 9.2872 -9.0549 10.1160

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Energies

Energy Value Units
SCF Done: -1965.38126136 Eh

Energy Value Units
HF -1965.3812614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 2.9494 0.3945 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9292 -166.5787 -190.0291 9.2872 -9.0549 10.1160

JOB |

Energies

Energy Value Units
SCF Done: -1965.38126136 Eh

Energy Value Units
HF -1965.3812614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 2.9494 0.3945 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9292 -166.5787 -190.0291 9.2872 -9.0549 10.1160

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.49388621 Eh

Energy Value Units
HF -1965.4938862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9494 2.6825 0.4707 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2840 -166.0443 -189.4125 9.0026 -8.7605 9.4398

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