GENERAL INFO

Title: pendimethalin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378788
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

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Energies

Energy Value Units
SCF Done: -972.128722059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4915 -3.6763 1.7308 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2047 -150.8448 -123.5684 -12.7820 -4.3864 0.9935

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Energies

Energy Value Units
SCF Done: -972.128722059 Eh
Zero-point correction 0.317533 Eh
Thermal correction to Energy 0.338309 Eh
Thermal correction to Enthalpy 0.339254 Eh
Thermal correction to Gibbs Free Energy 0.267573 Eh
Sum of electronic and zero-point Energies -971.811189 Eh
Sum of electronic and thermal Energies -971.790413 Eh
Sum of electronic and thermal Enthalpies -971.789468 Eh
Sum of electronic and thermal Free Energies -971.861149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4915 -3.6763 1.7308 4.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -150.8448 -123.5684 -12.7820 -4.3864 0.9935

JOB |

Energies

Energy Value Units
SCF Done: -972.128722059 Eh

Energy Value Units
HF -972.1287221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4915 -3.6763 1.7308 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -150.8448 -123.5684 -12.7820 -4.3864 0.9935

JOB |

Energies

Energy Value Units
SCF Done: -972.128722059 Eh

Energy Value Units
HF -972.1287221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4915 -3.6763 1.7308 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -150.8448 -123.5684 -12.7820 -4.3864 0.9935

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.192785401 Eh

Energy Value Units
HF -972.1927854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3608 -3.5647 1.6836 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3360 -149.5388 -123.0443 -12.5539 -4.2418 0.8749

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