GENERAL INFO

Title: pyraziflumid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423809
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H10F5N3O
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: -1431.08624710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 -10.0058 6.2110 11.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9030 -149.1113 -151.9777 -11.6538 13.0577 -4.9423

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Energies

Energy Value Units
SCF Done: -1431.08624710 Eh
Zero-point correction 0.251674 Eh
Thermal correction to Energy 0.273410 Eh
Thermal correction to Enthalpy 0.274354 Eh
Thermal correction to Gibbs Free Energy 0.198379 Eh
Sum of electronic and zero-point Energies -1430.834573 Eh
Sum of electronic and thermal Energies -1430.812837 Eh
Sum of electronic and thermal Enthalpies -1430.811893 Eh
Sum of electronic and thermal Free Energies -1430.887868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 -10.0058 6.2110 11.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9030 -149.1113 -151.9777 -11.6538 13.0577 -4.9423

JOB |

Energies

Energy Value Units
SCF Done: -1431.08624710 Eh

Energy Value Units
HF -1431.0862471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 -10.0058 6.2110 11.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9030 -149.1113 -151.9777 -11.6538 13.0577 -4.9423

JOB |

Energies

Energy Value Units
SCF Done: -1431.08624710 Eh

Energy Value Units
HF -1431.0862471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 -10.0058 6.2110 11.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9030 -149.1113 -151.9777 -11.6538 13.0577 -4.9423

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1431.18202008 Eh

Energy Value Units
HF -1431.1820201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 -9.6464 6.0620 11.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0627 -147.8756 -151.3096 -11.5071 12.7300 -4.9239

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