GENERAL INFO

Title: pyraziflumid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423808
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: -1431.08624647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -10.0092 6.2066 11.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9244 -149.0975 -151.9776 11.6638 -13.0536 -4.9462

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Energies

Energy Value Units
SCF Done: -1431.08624647 Eh
Zero-point correction 0.251675 Eh
Thermal correction to Energy 0.273411 Eh
Thermal correction to Enthalpy 0.274355 Eh
Thermal correction to Gibbs Free Energy 0.198372 Eh
Sum of electronic and zero-point Energies -1430.834572 Eh
Sum of electronic and thermal Energies -1430.812835 Eh
Sum of electronic and thermal Enthalpies -1430.811891 Eh
Sum of electronic and thermal Free Energies -1430.887874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -10.0092 6.2066 11.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9244 -149.0975 -151.9776 11.6638 -13.0536 -4.9462

JOB |

Energies

Energy Value Units
SCF Done: -1431.08624647 Eh

Energy Value Units
HF -1431.0862465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -10.0092 6.2066 11.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9244 -149.0975 -151.9776 11.6638 -13.0536 -4.9462

JOB |

Energies

Energy Value Units
SCF Done: -1431.08624647 Eh

Energy Value Units
HF -1431.0862465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -10.0092 6.2066 11.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9244 -149.0975 -151.9776 11.6638 -13.0536 -4.9462

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1431.18201962 Eh

Energy Value Units
HF -1431.1820196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 -9.6498 6.0576 11.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0842 -147.8620 -151.3095 11.5167 -12.7260 -4.9275

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