GENERAL INFO

Title: quintozene_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398414
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: -2734.95292744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -0.0000 -0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801

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Energies

Energy Value Units
SCF Done: -2734.95292744 Eh
Zero-point correction 0.053306 Eh
Thermal correction to Energy 0.066689 Eh
Thermal correction to Enthalpy 0.067633 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 -2734.942321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -0.0000 -0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801

JOB |

Energies

Energy Value Units
SCF Done: -2734.95292744 Eh

Energy Value Units
HF -2734.9529274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -0.0000 -0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801

JOB |

Energies

Energy Value Units
SCF Done: -2734.95292744 Eh

Energy Value Units
HF -2734.9529274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -0.0000 -0.0001 3.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5908 -108.8117 -116.0734 0.0003 0.0001 -0.7801

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2735.01309786 Eh

Energy Value Units
HF -2735.0130979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 -0.0000 -0.0001 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5877 -108.4498 -115.0854 0.0003 0.0001 -0.7018

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