GENERAL INFO

Title: fluopyram_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424186
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11ClF6N2O
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: -1860.84126800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -2.3436 -3.1041 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678

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Energies

Energy Value Units
SCF Done: -1860.84126800 Eh
Zero-point correction 0.252154 Eh
Thermal correction to Energy 0.274941 Eh
Thermal correction to Enthalpy 0.275885 Eh
Thermal correction to Gibbs Free Energy 0.196436 Eh
Sum of electronic and zero-point Energies -1860.589114 Eh
Sum of electronic and thermal Energies -1860.566327 Eh
Sum of electronic and thermal Enthalpies -1860.565383 Eh
Sum of electronic and thermal Free Energies -1860.644832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -2.3436 -3.1041 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678

JOB |

Energies

Energy Value Units
SCF Done: -1860.84126800 Eh

Energy Value Units
HF -1860.841268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -2.3436 -3.1041 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678

JOB |

Energies

Energy Value Units
SCF Done: -1860.84126800 Eh

Energy Value Units
HF -1860.841268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -2.3436 -3.1041 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9936 -154.6172 -153.0179 -27.7623 -9.0263 -6.1678

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1860.93779704 Eh

Energy Value Units
HF -1860.937797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2587 -2.3424 -3.0614 4.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5296 -154.0113 -152.2003 -27.1128 -8.7680 -6.1150

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