GENERAL INFO

Title: pendimethalin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279021
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: -972.121846522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 -4.0298 2.1671 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4739 -152.4975 -123.7387 -14.3146 -4.8172 1.3494

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Energies

Energy Value Units
SCF Done: -972.121846522 Eh
Zero-point correction 0.317359 Eh
Thermal correction to Energy 0.338078 Eh
Thermal correction to Enthalpy 0.339022 Eh
Thermal correction to Gibbs Free Energy 0.267634 Eh
Sum of electronic and zero-point Energies -971.804488 Eh
Sum of electronic and thermal Energies -971.783769 Eh
Sum of electronic and thermal Enthalpies -971.782825 Eh
Sum of electronic and thermal Free Energies -971.854212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 -4.0298 2.1671 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4739 -152.4976 -123.7387 -14.3146 -4.8172 1.3494

JOB |

Energies

Energy Value Units
SCF Done: -972.121846522 Eh

Energy Value Units
HF -972.1218465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 -4.0298 2.1671 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4739 -152.4975 -123.7387 -14.3146 -4.8172 1.3494

JOB |

Energies

Energy Value Units
SCF Done: -972.121846522 Eh

Energy Value Units
HF -972.1218465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7665 -4.0298 2.1671 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4739 -152.4975 -123.7387 -14.3146 -4.8172 1.3494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -972.185454242 Eh

Energy Value Units
HF -972.1854542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6360 -3.9153 2.1112 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5814 -151.2256 -123.2127 -14.0852 -4.6807 1.2100

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