GENERAL INFO

Title: mepronil_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248875
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: -864.760130532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 6.5696 -1.4719 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9404 -116.9787 -121.8755 -3.3416 1.3376 3.2853

JOB |

Energies

Energy Value Units
SCF Done: -864.760130532 Eh
Zero-point correction 0.323582 Eh
Thermal correction to Energy 0.342414 Eh
Thermal correction to Enthalpy 0.343358 Eh
Thermal correction to Gibbs Free Energy 0.274727 Eh
Sum of electronic and zero-point Energies -864.436549 Eh
Sum of electronic and thermal Energies -864.417717 Eh
Sum of electronic and thermal Enthalpies -864.416772 Eh
Sum of electronic and thermal Free Energies -864.485404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 6.5696 -1.4719 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9403 -116.9787 -121.8755 -3.3416 1.3376 3.2853

JOB |

Energies

Energy Value Units
SCF Done: -864.760130532 Eh

Energy Value Units
HF -864.7601305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 6.5696 -1.4719 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9404 -116.9787 -121.8755 -3.3416 1.3376 3.2853

JOB |

Energies

Energy Value Units
SCF Done: -864.760130532 Eh

Energy Value Units
HF -864.7601305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 6.5696 -1.4719 6.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9404 -116.9787 -121.8755 -3.3416 1.3376 3.2853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.818945180 Eh

Energy Value Units
HF -864.8189452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 6.4016 -1.4380 6.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5848 -116.9730 -121.5009 -3.6610 1.3173 3.2300

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