GENERAL INFO

Title: pendimethalin_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378787
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H19N3O4
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: -972.128486903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3374 -2.8779 2.0963 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3245

JOB |

Energies

Energy Value Units
SCF Done: -972.128486903 Eh
Zero-point correction 0.317987 Eh
Thermal correction to Energy 0.338696 Eh
Thermal correction to Enthalpy 0.339641 Eh
Thermal correction to Gibbs Free Energy 0.267982 Eh
Sum of electronic and zero-point Energies -971.810500 Eh
Sum of electronic and thermal Energies -971.789790 Eh
Sum of electronic and thermal Enthalpies -971.788846 Eh
Sum of electronic and thermal Free Energies -971.860505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3374 -2.8779 2.0963 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246

JOB |

Energies

Energy Value Units
SCF Done: -972.128486903 Eh

Energy Value Units
HF -972.1284869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3374 -2.8779 2.0963 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246

JOB |

Energies

Energy Value Units
SCF Done: -972.128486903 Eh

Energy Value Units
HF -972.1284869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3374 -2.8779 2.0963 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.192517254 Eh

Energy Value Units
HF -972.1925173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1947 -2.8086 2.0298 4.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4290 -150.9185 -123.7758 -4.5280 -3.0585 0.2179

Report data Creative Commons License
This HTML file Creative Commons License