GENERAL INFO

Title: Triflumuron_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344224
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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: -1672.99908406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4323 -1.8877 -1.5357 8.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0884 -146.4795 -147.2776 -13.4488 1.0742 2.6176

JOB |

Energies

Energy Value Units
SCF Done: -1672.99908406 Eh
Zero-point correction 0.233585 Eh
Thermal correction to Energy 0.254176 Eh
Thermal correction to Enthalpy 0.255121 Eh
Thermal correction to Gibbs Free Energy 0.179534 Eh
Sum of electronic and zero-point Energies -1672.765499 Eh
Sum of electronic and thermal Energies -1672.744908 Eh
Sum of electronic and thermal Enthalpies -1672.743963 Eh
Sum of electronic and thermal Free Energies -1672.819550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4323 -1.8877 -1.5357 8.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0884 -146.4795 -147.2776 -13.4488 1.0742 2.6176

JOB |

Energies

Energy Value Units
SCF Done: -1672.99908406 Eh

Energy Value Units
HF -1672.9990841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4323 -1.8877 -1.5357 8.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0884 -146.4795 -147.2776 -13.4488 1.0742 2.6176

JOB |

Energies

Energy Value Units
SCF Done: -1672.99908406 Eh

Energy Value Units
HF -1672.9990841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4323 -1.8877 -1.5357 8.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0884 -146.4795 -147.2776 -13.4488 1.0742 2.6176

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08842879 Eh

Energy Value Units
HF -1673.0884288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2511 -1.8428 -1.5542 8.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8906 -145.9782 -146.4926 -13.1970 1.1256 2.6648

Report data Creative Commons License
This HTML file Creative Commons License