GENERAL INFO

Title: pyrifenox_E_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431928
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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: -1646.05939459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 -1.9322 -4.6516 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1878 -137.1270 -116.9865 -6.9928 0.9242 -4.2217

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Energies

Energy Value Units
SCF Done: -1646.05939459 Eh
Zero-point correction 0.231898 Eh
Thermal correction to Energy 0.249320 Eh
Thermal correction to Enthalpy 0.250264 Eh
Thermal correction to Gibbs Free Energy 0.184081 Eh
Sum of electronic and zero-point Energies -1645.827496 Eh
Sum of electronic and thermal Energies -1645.810075 Eh
Sum of electronic and thermal Enthalpies -1645.809131 Eh
Sum of electronic and thermal Free Energies -1645.875313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 -1.9322 -4.6516 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1878 -137.1269 -116.9865 -6.9928 0.9242 -4.2217

JOB |

Energies

Energy Value Units
SCF Done: -1646.05939459 Eh

Energy Value Units
HF -1646.0593946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 -1.9322 -4.6516 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1878 -137.1270 -116.9865 -6.9928 0.9242 -4.2217

JOB |

Energies

Energy Value Units
SCF Done: -1646.05939459 Eh

Energy Value Units
HF -1646.0593946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 -1.9322 -4.6516 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1878 -137.1270 -116.9865 -6.9928 0.9242 -4.2217

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.11907168 Eh

Energy Value Units
HF -1646.1190717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 -1.8433 -4.5502 5.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0833 -136.6624 -116.8259 -6.5552 0.8566 -4.2084

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