GENERAL INFO

Title: pendimethalin_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378784
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -972.121632663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -3.3939 2.6437 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9396 -153.0941 -125.2455 -8.8567 -0.2207 -0.6582

JOB |

Energies

Energy Value Units
SCF Done: -972.121632663 Eh
Zero-point correction 0.318072 Eh
Thermal correction to Energy 0.338593 Eh
Thermal correction to Enthalpy 0.339537 Eh
Thermal correction to Gibbs Free Energy 0.268682 Eh
Sum of electronic and zero-point Energies -971.803561 Eh
Sum of electronic and thermal Energies -971.783040 Eh
Sum of electronic and thermal Enthalpies -971.782095 Eh
Sum of electronic and thermal Free Energies -971.852951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -3.3939 2.6437 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9396 -153.0941 -125.2455 -8.8567 -0.2207 -0.6582

JOB |

Energies

Energy Value Units
SCF Done: -972.121632663 Eh

Energy Value Units
HF -972.1216327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -3.3939 2.6437 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9396 -153.0942 -125.2455 -8.8567 -0.2207 -0.6581

JOB |

Energies

Energy Value Units
SCF Done: -972.121632663 Eh

Energy Value Units
HF -972.1216327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -3.3939 2.6437 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9396 -153.0942 -125.2455 -8.8567 -0.2207 -0.6581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.185254331 Eh

Energy Value Units
HF -972.1852543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1924 -3.3163 2.5550 5.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2918 -151.8960 -124.5655 -8.7345 -0.1170 -0.7345

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