GENERAL INFO

Title: metominostrobin_E_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423974
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -954.770625793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 1.0918 3.1521 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5957 -101.7188 -125.8473 -2.0698 -1.8439 8.6815

JOB |

Energies

Energy Value Units
SCF Done: -954.770625793 Eh
Zero-point correction 0.292259 Eh
Thermal correction to Energy 0.312101 Eh
Thermal correction to Enthalpy 0.313045 Eh
Thermal correction to Gibbs Free Energy 0.240992 Eh
Sum of electronic and zero-point Energies -954.478366 Eh
Sum of electronic and thermal Energies -954.458525 Eh
Sum of electronic and thermal Enthalpies -954.457581 Eh
Sum of electronic and thermal Free Energies -954.529633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 1.0918 3.1521 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5957 -101.7188 -125.8473 -2.0698 -1.8439 8.6815

JOB |

Energies

Energy Value Units
SCF Done: -954.770625792 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 1.0918 3.1521 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5957 -101.7188 -125.8473 -2.0698 -1.8439 8.6815

JOB |

Energies

Energy Value Units
SCF Done: -954.770625792 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 1.0918 3.1521 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5957 -101.7188 -125.8473 -2.0698 -1.8439 8.6815

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.836792394 Eh

Energy Value Units
HF -954.8367924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1644 1.0723 3.1954 3.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2259 -101.9828 -125.5972 -1.9203 -1.8356 8.4730

Report data Creative Commons License
This HTML file Creative Commons License