GENERAL INFO

Title: penthiopyrad_CONF311_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250434
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
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: -1559.37433957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 9.0516 6.7345 11.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0607 -132.7322 -149.5193 18.6429 10.8859 6.4775

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Energies

Energy Value Units
SCF Done: -1559.37433957 Eh
Zero-point correction 0.345672 Eh
Thermal correction to Energy 0.369415 Eh
Thermal correction to Enthalpy 0.370359 Eh
Thermal correction to Gibbs Free Energy 0.290500 Eh
Sum of electronic and zero-point Energies -1559.028668 Eh
Sum of electronic and thermal Energies -1559.004925 Eh
Sum of electronic and thermal Enthalpies -1559.003980 Eh
Sum of electronic and thermal Free Energies -1559.083840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 9.0516 6.7345 11.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0607 -132.7322 -149.5193 18.6429 10.8859 6.4775

JOB |

Energies

Energy Value Units
SCF Done: -1559.37433957 Eh

Energy Value Units
HF -1559.3743396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 9.0516 6.7345 11.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0607 -132.7322 -149.5193 18.6429 10.8859 6.4775

JOB |

Energies

Energy Value Units
SCF Done: -1559.37433957 Eh

Energy Value Units
HF -1559.3743396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6064 9.0516 6.7345 11.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0607 -132.7322 -149.5193 18.6429 10.8859 6.4775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1559.45928835 Eh

Energy Value Units
HF -1559.4592883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4816 8.9020 6.6315 11.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4218 -132.5942 -148.8957 18.1652 10.7099 6.3639

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