GENERAL INFO

Title: pyraziflumid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423805
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: -1431.08317072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -8.7134 4.4643 10.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6891 -140.0800 -156.3848 -17.3484 13.8933 -18.6299

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Energies

Energy Value Units
SCF Done: -1431.08317072 Eh
Zero-point correction 0.251796 Eh
Thermal correction to Energy 0.273477 Eh
Thermal correction to Enthalpy 0.274421 Eh
Thermal correction to Gibbs Free Energy 0.198890 Eh
Sum of electronic and zero-point Energies -1430.831375 Eh
Sum of electronic and thermal Energies -1430.809694 Eh
Sum of electronic and thermal Enthalpies -1430.808750 Eh
Sum of electronic and thermal Free Energies -1430.884281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -8.7134 4.4643 10.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6892 -140.0800 -156.3848 -17.3484 13.8933 -18.6299

JOB |

Energies

Energy Value Units
SCF Done: -1431.08317072 Eh

Energy Value Units
HF -1431.0831707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -8.7134 4.4643 10.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6891 -140.0800 -156.3848 -17.3484 13.8933 -18.6299

JOB |

Energies

Energy Value Units
SCF Done: -1431.08317072 Eh

Energy Value Units
HF -1431.0831707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -8.7134 4.4643 10.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6891 -140.0800 -156.3848 -17.3484 13.8933 -18.6299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1431.17858908 Eh

Energy Value Units
HF -1431.1785891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0012 -8.4260 4.4766 9.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8649 -139.2246 -155.4969 -16.8863 13.4946 -18.0652

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