GENERAL INFO

Title: mepronil_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248892
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: -864.758934259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4153 -2.7085 0.8953 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0482 -129.7359 -114.9052 -27.9785 -8.3784 -0.0407

JOB |

Energies

Energy Value Units
SCF Done: -864.758934259 Eh
Zero-point correction 0.322722 Eh
Thermal correction to Energy 0.341677 Eh
Thermal correction to Enthalpy 0.342621 Eh
Thermal correction to Gibbs Free Energy 0.274016 Eh
Sum of electronic and zero-point Energies -864.436213 Eh
Sum of electronic and thermal Energies -864.417257 Eh
Sum of electronic and thermal Enthalpies -864.416313 Eh
Sum of electronic and thermal Free Energies -864.484919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4153 -2.7085 0.8953 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0482 -129.7359 -114.9052 -27.9785 -8.3784 -0.0407

JOB |

Energies

Energy Value Units
SCF Done: -864.758934259 Eh

Energy Value Units
HF -864.7589343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4153 -2.7085 0.8953 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0482 -129.7359 -114.9052 -27.9785 -8.3784 -0.0407

JOB |

Energies

Energy Value Units
SCF Done: -864.758934259 Eh

Energy Value Units
HF -864.7589343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4153 -2.7085 0.8953 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0482 -129.7359 -114.9052 -27.9785 -8.3784 -0.0407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -864.817653962 Eh

Energy Value Units
HF -864.817654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 -2.7041 0.9020 5.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7611 -129.5120 -114.7495 -27.3321 -8.0977 -0.0958

Report data Creative Commons License
This HTML file Creative Commons License