GENERAL INFO

Title: fluopyram_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424185
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

JOB |

Energies

Energy Value Units
SCF Done: -1860.84124276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3729 -2.2243 -3.1949 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0715 -154.8442 -153.0299 -27.8526 -8.6954 -6.1730

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Energies

Energy Value Units
SCF Done: -1860.84124276 Eh
Zero-point correction 0.252137 Eh
Thermal correction to Energy 0.274964 Eh
Thermal correction to Enthalpy 0.275908 Eh
Thermal correction to Gibbs Free Energy 0.195935 Eh
Sum of electronic and zero-point Energies -1860.589105 Eh
Sum of electronic and thermal Energies -1860.566279 Eh
Sum of electronic and thermal Enthalpies -1860.565335 Eh
Sum of electronic and thermal Free Energies -1860.645308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3729 -2.2243 -3.1949 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0715 -154.8442 -153.0299 -27.8526 -8.6954 -6.1730

JOB |

Energies

Energy Value Units
SCF Done: -1860.84124276 Eh

Energy Value Units
HF -1860.8412428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3729 -2.2243 -3.1949 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0715 -154.8442 -153.0299 -27.8526 -8.6954 -6.1730

JOB |

Energies

Energy Value Units
SCF Done: -1860.84124276 Eh

Energy Value Units
HF -1860.8412428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3729 -2.2243 -3.1949 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0715 -154.8442 -153.0299 -27.8526 -8.6954 -6.1730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1860.93779446 Eh

Energy Value Units
HF -1860.9377945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1877 -2.2266 -3.1480 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6116 -154.2290 -152.2123 -27.1905 -8.4545 -6.1247

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