GENERAL INFO

Title: Fenpropathrin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452669
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: -1132.94592087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 3.9197 -1.6678 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226

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Energies

Energy Value Units
SCF Done: -1132.94592087 Eh
Zero-point correction 0.398815 Eh
Thermal correction to Energy 0.423612 Eh
Thermal correction to Enthalpy 0.424556 Eh
Thermal correction to Gibbs Free Energy 0.343182 Eh
Sum of electronic and zero-point Energies -1132.547106 Eh
Sum of electronic and thermal Energies -1132.522309 Eh
Sum of electronic and thermal Enthalpies -1132.521365 Eh
Sum of electronic and thermal Free Energies -1132.602739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 3.9197 -1.6678 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226

JOB |

Energies

Energy Value Units
SCF Done: -1132.94592087 Eh

Energy Value Units
HF -1132.9459209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 3.9197 -1.6678 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226

JOB |

Energies

Energy Value Units
SCF Done: -1132.94592087 Eh

Energy Value Units
HF -1132.9459209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2467 3.9197 -1.6678 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8338 -155.8353 -168.1740 -7.3061 -12.2044 14.2226

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1133.02327593 Eh

Energy Value Units
HF -1133.0232759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 3.9740 -1.7110 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6596 -155.9998 -167.8429 -6.6999 -12.3652 13.9002

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