GENERAL INFO

Title: Pyriproxyfen_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351517
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19NO3
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: -1054.30943958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 1.5772 -2.1223 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7669 -139.5678 -137.4540 -13.6688 -6.2654 8.0365

JOB |

Energies

Energy Value Units
SCF Done: -1054.30943958 Eh
Zero-point correction 0.346382 Eh
Thermal correction to Energy 0.366957 Eh
Thermal correction to Enthalpy 0.367901 Eh
Thermal correction to Gibbs Free Energy 0.293402 Eh
Sum of electronic and zero-point Energies -1053.963057 Eh
Sum of electronic and thermal Energies -1053.942483 Eh
Sum of electronic and thermal Enthalpies -1053.941539 Eh
Sum of electronic and thermal Free Energies -1054.016038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 1.5772 -2.1223 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7669 -139.5678 -137.4540 -13.6688 -6.2654 8.0365

JOB |

Energies

Energy Value Units
SCF Done: -1054.30943958 Eh

Energy Value Units
HF -1054.3094396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 1.5772 -2.1223 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7669 -139.5678 -137.4540 -13.6688 -6.2654 8.0365

JOB |

Energies

Energy Value Units
SCF Done: -1054.30943958 Eh

Energy Value Units
HF -1054.3094396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 1.5772 -2.1223 2.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7669 -139.5678 -137.4540 -13.6688 -6.2654 8.0365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.38374184 Eh

Energy Value Units
HF -1054.3837418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0963 1.3941 -2.0727 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9092 -139.1616 -137.1439 -13.1231 -6.2430 7.5918

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