GENERAL INFO

Title: oxadiazon_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365315
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O3
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: -1838.36622658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 7.7063 -2.9194 8.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4368 -136.2144 -157.0554 3.4340 -10.1345 11.2266

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Energies

Energy Value Units
SCF Done: -1838.36622658 Eh
Zero-point correction 0.311738 Eh
Thermal correction to Energy 0.334178 Eh
Thermal correction to Enthalpy 0.335123 Eh
Thermal correction to Gibbs Free Energy 0.258475 Eh
Sum of electronic and zero-point Energies -1838.054489 Eh
Sum of electronic and thermal Energies -1838.032048 Eh
Sum of electronic and thermal Enthalpies -1838.031104 Eh
Sum of electronic and thermal Free Energies -1838.107751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 7.7063 -2.9194 8.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4369 -136.2144 -157.0554 3.4340 -10.1345 11.2266

JOB |

Energies

Energy Value Units
SCF Done: -1838.36622658 Eh

Energy Value Units
HF -1838.3662266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 7.7063 -2.9194 8.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4368 -136.2144 -157.0554 3.4340 -10.1345 11.2266

JOB |

Energies

Energy Value Units
SCF Done: -1838.36622658 Eh

Energy Value Units
HF -1838.3662266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2445 7.7063 -2.9194 8.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4368 -136.2144 -157.0554 3.4340 -10.1345 11.2266

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1838.44051721 Eh

Energy Value Units
HF -1838.4405172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2183 7.6999 -2.8660 8.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4727 -136.2937 -156.4260 3.2544 -9.9927 11.0739

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