GENERAL INFO

Title: pendimethalin_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378790
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: -972.128486828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3380 -2.8767 2.0947 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249

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Energies

Energy Value Units
SCF Done: -972.128486828 Eh
Zero-point correction 0.317988 Eh
Thermal correction to Energy 0.338697 Eh
Thermal correction to Enthalpy 0.339641 Eh
Thermal correction to Gibbs Free Energy 0.267983 Eh
Sum of electronic and zero-point Energies -971.810499 Eh
Sum of electronic and thermal Energies -971.789790 Eh
Sum of electronic and thermal Enthalpies -971.788845 Eh
Sum of electronic and thermal Free Energies -971.860504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3380 -2.8767 2.0947 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -972.128486829 Eh

Energy Value Units
HF -972.1284868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3380 -2.8767 2.0947 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -972.128486829 Eh

Energy Value Units
HF -972.1284868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3380 -2.8767 2.0947 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.192517072 Eh

Energy Value Units
HF -972.1925171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1953 -2.8075 2.0283 4.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4285 -150.9145 -123.7771 -4.5279 -3.0599 0.2183

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