GENERAL INFO

Title: flumioxazin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365391
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15FN2O4
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: -1243.65657676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 1.7244 1.2344 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5472 -146.7499 -158.5852 -18.2323 1.1091 -7.6764

JOB |

Energies

Energy Value Units
SCF Done: -1243.65657676 Eh
Zero-point correction 0.308637 Eh
Thermal correction to Energy 0.330637 Eh
Thermal correction to Enthalpy 0.331581 Eh
Thermal correction to Gibbs Free Energy 0.255794 Eh
Sum of electronic and zero-point Energies -1243.347940 Eh
Sum of electronic and thermal Energies -1243.325939 Eh
Sum of electronic and thermal Enthalpies -1243.324995 Eh
Sum of electronic and thermal Free Energies -1243.400783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 1.7244 1.2344 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5472 -146.7499 -158.5852 -18.2323 1.1091 -7.6764

JOB |

Energies

Energy Value Units
SCF Done: -1243.65657676 Eh

Energy Value Units
HF -1243.6565768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 1.7244 1.2344 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5472 -146.7499 -158.5852 -18.2323 1.1091 -7.6764

JOB |

Energies

Energy Value Units
SCF Done: -1243.65657676 Eh

Energy Value Units
HF -1243.6565768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 1.7244 1.2344 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5472 -146.7499 -158.5852 -18.2323 1.1091 -7.6764

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.74073648 Eh

Energy Value Units
HF -1243.7407365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4803 1.5851 1.1706 5.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0650 -146.0743 -158.1437 -18.2178 0.8271 -7.5405

Report data Creative Commons License
This HTML file Creative Commons License