GENERAL INFO

Title: pendimethalin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378791
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: -972.128045472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2815 -4.1178 1.5918 4.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7607 -149.1500 -124.8946 15.0770 3.8430 -3.6188

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Energies

Energy Value Units
SCF Done: -972.128045472 Eh
Zero-point correction 0.317542 Eh
Thermal correction to Energy 0.338413 Eh
Thermal correction to Enthalpy 0.339358 Eh
Thermal correction to Gibbs Free Energy 0.267095 Eh
Sum of electronic and zero-point Energies -971.810503 Eh
Sum of electronic and thermal Energies -971.789632 Eh
Sum of electronic and thermal Enthalpies -971.788688 Eh
Sum of electronic and thermal Free Energies -971.860950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2815 -4.1178 1.5918 4.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7607 -149.1500 -124.8946 15.0770 3.8430 -3.6188

JOB |

Energies

Energy Value Units
SCF Done: -972.128045472 Eh

Energy Value Units
HF -972.1280455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2815 -4.1178 1.5918 4.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7607 -149.1500 -124.8946 15.0771 3.8430 -3.6188

JOB |

Energies

Energy Value Units
SCF Done: -972.128045472 Eh

Energy Value Units
HF -972.1280455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2815 -4.1178 1.5918 4.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7607 -149.1500 -124.8946 15.0770 3.8430 -3.6188

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.192296450 Eh

Energy Value Units
HF -972.1922964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1648 -3.9938 1.5456 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9533 -147.8949 -124.2894 14.7912 3.7061 -3.5713

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