GENERAL INFO

Title: Pyriproxyfen_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351515
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: -1054.30946819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 2.5516 -1.6116 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7923 -142.0998 -136.7875 -11.7619 -5.4889 2.6410

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Energies

Energy Value Units
SCF Done: -1054.30946819 Eh
Zero-point correction 0.346493 Eh
Thermal correction to Energy 0.367024 Eh
Thermal correction to Enthalpy 0.367968 Eh
Thermal correction to Gibbs Free Energy 0.293828 Eh
Sum of electronic and zero-point Energies -1053.962975 Eh
Sum of electronic and thermal Energies -1053.942444 Eh
Sum of electronic and thermal Enthalpies -1053.941500 Eh
Sum of electronic and thermal Free Energies -1054.015640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 2.5516 -1.6116 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7923 -142.0998 -136.7875 -11.7619 -5.4889 2.6410

JOB |

Energies

Energy Value Units
SCF Done: -1054.30946819 Eh

Energy Value Units
HF -1054.3094682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 2.5516 -1.6116 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7923 -142.0998 -136.7875 -11.7619 -5.4889 2.6410

JOB |

Energies

Energy Value Units
SCF Done: -1054.30946819 Eh

Energy Value Units
HF -1054.3094682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 2.5516 -1.6116 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7923 -142.0998 -136.7875 -11.7619 -5.4889 2.6410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.38381695 Eh

Energy Value Units
HF -1054.383817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7478 2.3382 -1.6240 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9856 -141.5478 -136.5177 -11.2710 -5.3453 2.4412

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