GENERAL INFO

Title: fenquinotrione_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClN2O5
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: -1794.87580562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 -3.4349 -5.5964 7.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8249 -160.8577 -181.8161 -26.2048 -1.2296 11.5902

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Energies

Energy Value Units
SCF Done: -1794.87580562 Eh
Zero-point correction 0.351604 Eh
Thermal correction to Energy 0.376966 Eh
Thermal correction to Enthalpy 0.377910 Eh
Thermal correction to Gibbs Free Energy 0.293726 Eh
Sum of electronic and zero-point Energies -1794.524202 Eh
Sum of electronic and thermal Energies -1794.498840 Eh
Sum of electronic and thermal Enthalpies -1794.497895 Eh
Sum of electronic and thermal Free Energies -1794.582079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 -3.4349 -5.5964 7.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8249 -160.8577 -181.8161 -26.2048 -1.2296 11.5902

JOB |

Energies

Energy Value Units
SCF Done: -1794.87580562 Eh

Energy Value Units
HF -1794.8758056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 -3.4349 -5.5964 7.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8249 -160.8577 -181.8161 -26.2048 -1.2296 11.5902

JOB |

Energies

Energy Value Units
SCF Done: -1794.87580562 Eh

Energy Value Units
HF -1794.8758056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 -3.4349 -5.5964 7.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8249 -160.8577 -181.8161 -26.2048 -1.2296 11.5902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.97183966 Eh

Energy Value Units
HF -1794.9718397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0575 -3.4831 -5.4072 7.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8175 -160.7521 -181.2752 -26.0259 -1.5720 11.2191

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