GENERAL INFO

Title: pendimethalin_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378785
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: -972.121586380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 -3.9579 2.4970 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2556 -149.1199 -124.3831 -20.1507 -1.6398 2.1808

JOB |

Energies

Energy Value Units
SCF Done: -972.121586380 Eh
Zero-point correction 0.317594 Eh
Thermal correction to Energy 0.338209 Eh
Thermal correction to Enthalpy 0.339153 Eh
Thermal correction to Gibbs Free Energy 0.267830 Eh
Sum of electronic and zero-point Energies -971.803993 Eh
Sum of electronic and thermal Energies -971.783378 Eh
Sum of electronic and thermal Enthalpies -971.782434 Eh
Sum of electronic and thermal Free Energies -971.853756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 -3.9579 2.4970 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2556 -149.1199 -124.3831 -20.1507 -1.6398 2.1808

JOB |

Energies

Energy Value Units
SCF Done: -972.121586380 Eh

Energy Value Units
HF -972.1215864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 -3.9579 2.4970 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2556 -149.1199 -124.3831 -20.1508 -1.6398 2.1808

JOB |

Energies

Energy Value Units
SCF Done: -972.121586380 Eh

Energy Value Units
HF -972.1215864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 -3.9579 2.4970 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2556 -149.1199 -124.3831 -20.1508 -1.6398 2.1808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -972.185196577 Eh

Energy Value Units
HF -972.1851966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2218 -3.8390 2.4180 5.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4154 -147.9889 -123.7654 -19.8392 -1.5407 1.9970

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