GENERAL INFO

Title: quintozene_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398413
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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: -2734.95292746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6059 -0.0000 0.0000 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -108.8122 -116.0732 -0.0002 0.0000 -0.7812

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Energies

Energy Value Units
SCF Done: -2734.95292746 Eh
Zero-point correction 0.053306 Eh
Thermal correction to Energy 0.066689 Eh
Thermal correction to Enthalpy 0.067634 Eh
Thermal correction to Gibbs Free Energy 0.010606 Eh
Sum of electronic and zero-point Energies -2734.899621 Eh
Sum of electronic and thermal Energies -2734.886238 Eh
Sum of electronic and thermal Enthalpies -2734.885294 Eh
Sum of electronic and thermal Free Energies -2734.942322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6059 -0.0000 0.0000 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -108.8122 -116.0732 -0.0002 0.0000 -0.7812

JOB |

Energies

Energy Value Units
SCF Done: -2734.95292746 Eh

Energy Value Units
HF -2734.9529275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6059 -0.0000 0.0000 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -108.8122 -116.0732 -0.0002 0.0000 -0.7812

JOB |

Energies

Energy Value Units
SCF Done: -2734.95292746 Eh

Energy Value Units
HF -2734.9529275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6059 -0.0000 0.0000 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -108.8122 -116.0732 -0.0002 0.0000 -0.7812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2735.01309805 Eh

Energy Value Units
HF -2735.0130981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4763 -0.0000 0.0000 3.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5885 -108.4503 -115.0852 -0.0002 0.0000 -0.7029

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