GENERAL INFO

Title: Fenpropathrin_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452666
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: -1132.94555540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 4.3647 1.6308 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1690 -176.9271 -157.1231 1.9118 -13.1247 -12.3899

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Energies

Energy Value Units
SCF Done: -1132.94555540 Eh
Zero-point correction 0.398637 Eh
Thermal correction to Energy 0.423460 Eh
Thermal correction to Enthalpy 0.424404 Eh
Thermal correction to Gibbs Free Energy 0.342962 Eh
Sum of electronic and zero-point Energies -1132.546918 Eh
Sum of electronic and thermal Energies -1132.522095 Eh
Sum of electronic and thermal Enthalpies -1132.521151 Eh
Sum of electronic and thermal Free Energies -1132.602593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 4.3647 1.6308 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1690 -176.9271 -157.1231 1.9118 -13.1247 -12.3899

JOB |

Energies

Energy Value Units
SCF Done: -1132.94555540 Eh

Energy Value Units
HF -1132.9455554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 4.3647 1.6308 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1690 -176.9271 -157.1231 1.9118 -13.1247 -12.3899

JOB |

Energies

Energy Value Units
SCF Done: -1132.94555540 Eh

Energy Value Units
HF -1132.9455554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 4.3647 1.6308 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1690 -176.9271 -157.1231 1.9118 -13.1247 -12.3899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1133.02279280 Eh

Energy Value Units
HF -1133.0227928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0116 4.3623 1.4814 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0198 -177.0630 -156.8176 1.3721 -12.7401 -12.3170

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