GENERAL INFO

Title: Fenpropathrin_CONF684_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452670
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: -1132.94598513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 4.7497 -5.9698 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3398 -154.2445 -165.5153 -21.9779 3.8924 23.0222

JOB |

Energies

Energy Value Units
SCF Done: -1132.94598513 Eh
Zero-point correction 0.398652 Eh
Thermal correction to Energy 0.423617 Eh
Thermal correction to Enthalpy 0.424562 Eh
Thermal correction to Gibbs Free Energy 0.341910 Eh
Sum of electronic and zero-point Energies -1132.547333 Eh
Sum of electronic and thermal Energies -1132.522368 Eh
Sum of electronic and thermal Enthalpies -1132.521424 Eh
Sum of electronic and thermal Free Energies -1132.604075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 4.7497 -5.9698 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3398 -154.2445 -165.5153 -21.9779 3.8924 23.0223

JOB |

Energies

Energy Value Units
SCF Done: -1132.94598513 Eh

Energy Value Units
HF -1132.9459851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 4.7497 -5.9698 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3398 -154.2445 -165.5153 -21.9779 3.8924 23.0222

JOB |

Energies

Energy Value Units
SCF Done: -1132.94598513 Eh

Energy Value Units
HF -1132.9459851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1707 4.7497 -5.9698 7.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3398 -154.2445 -165.5153 -21.9779 3.8924 23.0222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.02319954 Eh

Energy Value Units
HF -1133.0231995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0371 4.7898 -6.0017 7.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5554 -154.5148 -165.4026 -21.5137 3.8571 22.8265

Report data Creative Commons License
This HTML file Creative Commons License