GENERAL INFO

Title: mepronil_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423997
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO2
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: -864.760077596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 -8.2891 -0.7796 8.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7736 -118.5328 -119.4956 6.9450 3.0635 -1.7617

JOB |

Energies

Energy Value Units
SCF Done: -864.760077596 Eh
Zero-point correction 0.323631 Eh
Thermal correction to Energy 0.342412 Eh
Thermal correction to Enthalpy 0.343356 Eh
Thermal correction to Gibbs Free Energy 0.275164 Eh
Sum of electronic and zero-point Energies -864.436447 Eh
Sum of electronic and thermal Energies -864.417665 Eh
Sum of electronic and thermal Enthalpies -864.416721 Eh
Sum of electronic and thermal Free Energies -864.484914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 -8.2891 -0.7796 8.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7736 -118.5328 -119.4956 6.9450 3.0635 -1.7617

JOB |

Energies

Energy Value Units
SCF Done: -864.760077596 Eh

Energy Value Units
HF -864.7600776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 -8.2891 -0.7796 8.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7736 -118.5328 -119.4956 6.9450 3.0635 -1.7617

JOB |

Energies

Energy Value Units
SCF Done: -864.760077596 Eh

Energy Value Units
HF -864.7600776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 -8.2891 -0.7796 8.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7736 -118.5328 -119.4956 6.9450 3.0635 -1.7617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.818918180 Eh

Energy Value Units
HF -864.8189182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9540 -8.2229 -0.7876 8.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2098 -118.7083 -119.1827 6.8640 2.8710 -1.7400

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