GENERAL INFO

Title: pendimethalin_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279023
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: -972.121620646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6795 -3.1798 2.4060 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514

JOB |

Energies

Energy Value Units
SCF Done: -972.121620646 Eh
Zero-point correction 0.317782 Eh
Thermal correction to Energy 0.338428 Eh
Thermal correction to Enthalpy 0.339372 Eh
Thermal correction to Gibbs Free Energy 0.268152 Eh
Sum of electronic and zero-point Energies -971.803839 Eh
Sum of electronic and thermal Energies -971.783193 Eh
Sum of electronic and thermal Enthalpies -971.782249 Eh
Sum of electronic and thermal Free Energies -971.853469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6795 -3.1798 2.4060 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514

JOB |

Energies

Energy Value Units
SCF Done: -972.121620646 Eh

Energy Value Units
HF -972.1216206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6795 -3.1798 2.4060 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514

JOB |

Energies

Energy Value Units
SCF Done: -972.121620646 Eh

Energy Value Units
HF -972.1216206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6795 -3.1798 2.4060 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.185216108 Eh

Energy Value Units
HF -972.1852161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5346 -3.1144 2.3379 5.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9177 -152.9740 -124.0124 -4.3008 -3.4691 -0.4351

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