GENERAL INFO

Title: pendimethalin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378786
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: -972.121258366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4484 -4.5918 1.7996 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5045 -151.2223 -125.0991 16.1560 4.2243 -3.8462

JOB |

Energies

Energy Value Units
SCF Done: -972.121258366 Eh
Zero-point correction 0.317456 Eh
Thermal correction to Energy 0.338209 Eh
Thermal correction to Enthalpy 0.339153 Eh
Thermal correction to Gibbs Free Energy 0.267442 Eh
Sum of electronic and zero-point Energies -971.803802 Eh
Sum of electronic and thermal Energies -971.783049 Eh
Sum of electronic and thermal Enthalpies -971.782105 Eh
Sum of electronic and thermal Free Energies -971.853817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4484 -4.5918 1.7996 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5045 -151.2223 -125.0991 16.1560 4.2243 -3.8462

JOB |

Energies

Energy Value Units
SCF Done: -972.121258366 Eh

Energy Value Units
HF -972.1212584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4484 -4.5918 1.7996 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5045 -151.2223 -125.0991 16.1560 4.2243 -3.8462

JOB |

Energies

Energy Value Units
SCF Done: -972.121258366 Eh

Energy Value Units
HF -972.1212584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4484 -4.5918 1.7996 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5045 -151.2223 -125.0991 16.1560 4.2243 -3.8462

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.185078515 Eh

Energy Value Units
HF -972.1850785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 -4.4661 1.7528 5.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6926 -149.9804 -124.4867 15.8774 4.0913 -3.7962

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