GENERAL INFO

Title: flupoxam_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372047
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.88981547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8567 -0.6733 6.4567 8.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1255 -168.5993 -187.9895 23.1425 -10.0361 7.0582

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981547 Eh
Zero-point correction 0.315461 Eh
Thermal correction to Energy 0.342601 Eh
Thermal correction to Enthalpy 0.343545 Eh
Thermal correction to Gibbs Free Energy 0.254668 Eh
Sum of electronic and zero-point Energies -2061.574355 Eh
Sum of electronic and thermal Energies -2061.547214 Eh
Sum of electronic and thermal Enthalpies -2061.546270 Eh
Sum of electronic and thermal Free Energies -2061.635148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8567 -0.6733 6.4567 8.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1256 -168.5993 -187.9896 23.1426 -10.0361 7.0582

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981547 Eh

Energy Value Units
HF -2061.8898155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8567 -0.6733 6.4567 8.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1255 -168.5993 -187.9896 23.1426 -10.0361 7.0582

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981547 Eh

Energy Value Units
HF -2061.8898155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8567 -0.6733 6.4567 8.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1255 -168.5993 -187.9896 23.1426 -10.0361 7.0582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2062.00215439 Eh

Energy Value Units
HF -2062.0021544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7991 -0.7839 6.2990 7.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1095 -168.0704 -186.9667 22.7322 -10.1915 6.7741

Report data Creative Commons License
This HTML file Creative Commons License