GENERAL INFO

Title: mepronil_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248889
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: -864.758934287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -2.7073 0.8935 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0429 -129.7372 -114.9017 27.9822 8.3722 -0.0376

JOB |

Energies

Energy Value Units
SCF Done: -864.758934287 Eh
Zero-point correction 0.322721 Eh
Thermal correction to Energy 0.341675 Eh
Thermal correction to Enthalpy 0.342619 Eh
Thermal correction to Gibbs Free Energy 0.274019 Eh
Sum of electronic and zero-point Energies -864.436214 Eh
Sum of electronic and thermal Energies -864.417259 Eh
Sum of electronic and thermal Enthalpies -864.416315 Eh
Sum of electronic and thermal Free Energies -864.484916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -2.7073 0.8935 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0429 -129.7372 -114.9017 27.9823 8.3722 -0.0376

JOB |

Energies

Energy Value Units
SCF Done: -864.758934287 Eh

Energy Value Units
HF -864.7589343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -2.7073 0.8935 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0429 -129.7372 -114.9017 27.9823 8.3722 -0.0376

JOB |

Energies

Energy Value Units
SCF Done: -864.758934287 Eh

Energy Value Units
HF -864.7589343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4168 -2.7073 0.8935 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0429 -129.7372 -114.9017 27.9823 8.3722 -0.0376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.817653028 Eh

Energy Value Units
HF -864.817653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4615 -2.7030 0.9002 5.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7561 -129.5132 -114.7461 27.3357 8.0918 -0.0929

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