GENERAL INFO

Title: oxadiargyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365327
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.86203259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3825 1.5187 4.7103 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5482 -136.2973 -147.9834 6.0689 -3.2509 10.2400

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Energies

Energy Value Units
SCF Done: -1835.86203259 Eh
Zero-point correction 0.265265 Eh
Thermal correction to Energy 0.286929 Eh
Thermal correction to Enthalpy 0.287873 Eh
Thermal correction to Gibbs Free Energy 0.211206 Eh
Sum of electronic and zero-point Energies -1835.596768 Eh
Sum of electronic and thermal Energies -1835.575103 Eh
Sum of electronic and thermal Enthalpies -1835.574159 Eh
Sum of electronic and thermal Free Energies -1835.650827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3825 1.5187 4.7103 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5482 -136.2973 -147.9834 6.0689 -3.2509 10.2400

JOB |

Energies

Energy Value Units
SCF Done: -1835.86203259 Eh

Energy Value Units
HF -1835.8620326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3825 1.5187 4.7103 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5482 -136.2973 -147.9834 6.0689 -3.2509 10.2400

JOB |

Energies

Energy Value Units
SCF Done: -1835.86203259 Eh

Energy Value Units
HF -1835.8620326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3825 1.5187 4.7103 5.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5482 -136.2973 -147.9834 6.0689 -3.2509 10.2400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1835.93709677 Eh

Energy Value Units
HF -1835.9370968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3414 1.5299 4.7098 5.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5817 -136.2655 -147.4187 5.9539 -2.9690 10.0820

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