GENERAL INFO

Title: metominostrobin_E_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423971
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: -954.770625848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0939 3.1485 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5833 -101.7160 -125.8433 -2.0874 1.8434 -8.6679

JOB |

Energies

Energy Value Units
SCF Done: -954.770625848 Eh
Zero-point correction 0.292263 Eh
Thermal correction to Energy 0.312103 Eh
Thermal correction to Enthalpy 0.313047 Eh
Thermal correction to Gibbs Free Energy 0.240991 Eh
Sum of electronic and zero-point Energies -954.478363 Eh
Sum of electronic and thermal Energies -954.458523 Eh
Sum of electronic and thermal Enthalpies -954.457579 Eh
Sum of electronic and thermal Free Energies -954.529635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0939 3.1485 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5833 -101.7160 -125.8433 -2.0874 1.8434 -8.6679

JOB |

Energies

Energy Value Units
SCF Done: -954.770625848 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0939 3.1485 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5833 -101.7160 -125.8433 -2.0874 1.8434 -8.6679

JOB |

Energies

Energy Value Units
SCF Done: -954.770625848 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0939 3.1485 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5833 -101.7160 -125.8433 -2.0874 1.8434 -8.6679

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -954.836792847 Eh

Energy Value Units
HF -954.8367928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1682 -1.0742 3.1920 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2136 -101.9809 -125.5935 -1.9368 1.8351 -8.4602

Report data Creative Commons License
This HTML file Creative Commons License