GENERAL INFO

Title: mepronil_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248891
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: -864.759296888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4327 -2.3922 1.9340 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4399 -127.2981 -116.1842 -29.1507 -2.4927 2.0743

JOB |

Energies

Energy Value Units
SCF Done: -864.759296888 Eh
Zero-point correction 0.323021 Eh
Thermal correction to Energy 0.341900 Eh
Thermal correction to Enthalpy 0.342844 Eh
Thermal correction to Gibbs Free Energy 0.274275 Eh
Sum of electronic and zero-point Energies -864.436276 Eh
Sum of electronic and thermal Energies -864.417397 Eh
Sum of electronic and thermal Enthalpies -864.416453 Eh
Sum of electronic and thermal Free Energies -864.485022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4327 -2.3922 1.9340 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4398 -127.2981 -116.1842 -29.1507 -2.4927 2.0743

JOB |

Energies

Energy Value Units
SCF Done: -864.759296888 Eh

Energy Value Units
HF -864.7592969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4327 -2.3922 1.9340 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4399 -127.2981 -116.1842 -29.1507 -2.4927 2.0743

JOB |

Energies

Energy Value Units
SCF Done: -864.759296888 Eh

Energy Value Units
HF -864.7592969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4327 -2.3922 1.9340 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4399 -127.2981 -116.1842 -29.1507 -2.4927 2.0743

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.818004138 Eh

Energy Value Units
HF -864.8180041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4883 -2.3774 1.8967 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0568 -127.1316 -115.9918 -28.4848 -2.2453 2.0212

Report data Creative Commons License
This HTML file Creative Commons License