GENERAL INFO

Title: pyraziflumid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423812
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: -1431.08656214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4081 -3.1228 0.8942 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959

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Energies

Energy Value Units
SCF Done: -1431.08656214 Eh
Zero-point correction 0.252115 Eh
Thermal correction to Energy 0.273781 Eh
Thermal correction to Enthalpy 0.274725 Eh
Thermal correction to Gibbs Free Energy 0.198467 Eh
Sum of electronic and zero-point Energies -1430.834447 Eh
Sum of electronic and thermal Energies -1430.812781 Eh
Sum of electronic and thermal Enthalpies -1430.811837 Eh
Sum of electronic and thermal Free Energies -1430.888095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4081 -3.1228 0.8942 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959

JOB |

Energies

Energy Value Units
SCF Done: -1431.08656214 Eh

Energy Value Units
HF -1431.0865621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4081 -3.1228 0.8942 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959

JOB |

Energies

Energy Value Units
SCF Done: -1431.08656214 Eh

Energy Value Units
HF -1431.0865621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4081 -3.1228 0.8942 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1431.18254226 Eh

Energy Value Units
HF -1431.1825423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4397 -3.1730 0.9256 4.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3532 -132.7846 -153.0313 25.8781 -6.1003 6.1105

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