GENERAL INFO

Title: Pyriproxyfen_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351518
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: -1054.30984412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 1.7758 -1.0241 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678

JOB |

Energies

Energy Value Units
SCF Done: -1054.30984412 Eh
Zero-point correction 0.346709 Eh
Thermal correction to Energy 0.367162 Eh
Thermal correction to Enthalpy 0.368106 Eh
Thermal correction to Gibbs Free Energy 0.294084 Eh
Sum of electronic and zero-point Energies -1053.963136 Eh
Sum of electronic and thermal Energies -1053.942682 Eh
Sum of electronic and thermal Enthalpies -1053.941738 Eh
Sum of electronic and thermal Free Energies -1054.015760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 1.7758 -1.0241 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678

JOB |

Energies

Energy Value Units
SCF Done: -1054.30984412 Eh

Energy Value Units
HF -1054.3098441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 1.7758 -1.0241 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678

JOB |

Energies

Energy Value Units
SCF Done: -1054.30984412 Eh

Energy Value Units
HF -1054.3098441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 1.7758 -1.0241 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5914 -138.7326 -135.2409 13.3968 6.9269 11.2678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1054.38394255 Eh

Energy Value Units
HF -1054.3839425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8979 1.6051 -0.9138 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2780 -138.2220 -135.0803 12.6958 6.5345 10.8889

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