GENERAL INFO

Title: mepronil_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248877
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: -864.759976036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -8.3112 -0.1199 8.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4566 -118.7202 -119.0508 7.5086 0.4753 -2.4996

JOB |

Energies

Energy Value Units
SCF Done: -864.759976036 Eh
Zero-point correction 0.323619 Eh
Thermal correction to Energy 0.342397 Eh
Thermal correction to Enthalpy 0.343341 Eh
Thermal correction to Gibbs Free Energy 0.274799 Eh
Sum of electronic and zero-point Energies -864.436357 Eh
Sum of electronic and thermal Energies -864.417579 Eh
Sum of electronic and thermal Enthalpies -864.416635 Eh
Sum of electronic and thermal Free Energies -864.485177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -8.3112 -0.1199 8.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4566 -118.7202 -119.0508 7.5086 0.4754 -2.4996

JOB |

Energies

Energy Value Units
SCF Done: -864.759976036 Eh

Energy Value Units
HF -864.759976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -8.3112 -0.1199 8.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4566 -118.7202 -119.0508 7.5086 0.4753 -2.4996

JOB |

Energies

Energy Value Units
SCF Done: -864.759976036 Eh

Energy Value Units
HF -864.759976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -8.3112 -0.1199 8.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4566 -118.7202 -119.0508 7.5086 0.4753 -2.4996

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.818820459 Eh

Energy Value Units
HF -864.8188205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9142 -8.2501 -0.1002 8.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8985 -118.8817 -118.7648 7.3930 0.4187 -2.4502

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