GENERAL INFO

Title: Fenpropathrin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452668
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H23NO3
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: -1132.94592089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2459 3.9212 -1.6676 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8330 -155.8422 -168.1707 -7.3069 -12.2010 14.2278

JOB |

Energies

Energy Value Units
SCF Done: -1132.94592089 Eh
Zero-point correction 0.398814 Eh
Thermal correction to Energy 0.423611 Eh
Thermal correction to Enthalpy 0.424555 Eh
Thermal correction to Gibbs Free Energy 0.343178 Eh
Sum of electronic and zero-point Energies -1132.547107 Eh
Sum of electronic and thermal Energies -1132.522310 Eh
Sum of electronic and thermal Enthalpies -1132.521366 Eh
Sum of electronic and thermal Free Energies -1132.602743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2459 3.9212 -1.6676 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8330 -155.8422 -168.1707 -7.3069 -12.2010 14.2278

JOB |

Energies

Energy Value Units
SCF Done: -1132.94592089 Eh

Energy Value Units
HF -1132.9459209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2459 3.9212 -1.6676 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8330 -155.8422 -168.1707 -7.3069 -12.2010 14.2278

JOB |

Energies

Energy Value Units
SCF Done: -1132.94592089 Eh

Energy Value Units
HF -1132.9459209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2459 3.9212 -1.6676 5.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8330 -155.8422 -168.1707 -7.3069 -12.2010 14.2278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.02327583 Eh

Energy Value Units
HF -1133.0232758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2114 3.9755 -1.7108 5.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6586 -156.0067 -167.8397 -6.7007 -12.3618 13.9053

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