GENERAL INFO

Title: pyraziflumid_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423807
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1431.08279769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 -0.3562 5.8007 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4818 -161.0290 -145.9819 27.7938 -24.5288 -1.6467

JOB |

Energies

Energy Value Units
SCF Done: -1431.08279769 Eh
Zero-point correction 0.252186 Eh
Thermal correction to Energy 0.273927 Eh
Thermal correction to Enthalpy 0.274872 Eh
Thermal correction to Gibbs Free Energy 0.198649 Eh
Sum of electronic and zero-point Energies -1430.830612 Eh
Sum of electronic and thermal Energies -1430.808870 Eh
Sum of electronic and thermal Enthalpies -1430.807926 Eh
Sum of electronic and thermal Free Energies -1430.884148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 -0.3562 5.8007 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4818 -161.0290 -145.9819 27.7938 -24.5288 -1.6467

JOB |

Energies

Energy Value Units
SCF Done: -1431.08279769 Eh

Energy Value Units
HF -1431.0827977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 -0.3562 5.8007 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4818 -161.0290 -145.9819 27.7938 -24.5288 -1.6467

JOB |

Energies

Energy Value Units
SCF Done: -1431.08279769 Eh

Energy Value Units
HF -1431.0827977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 -0.3562 5.8007 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4818 -161.0290 -145.9819 27.7938 -24.5288 -1.6467

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.17847302 Eh

Energy Value Units
HF -1431.178473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0538 -0.5285 5.7008 5.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4053 -159.9857 -145.3380 26.7049 -23.7832 -1.5991

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