GENERAL INFO

Title: pyriofenone_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273568
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClNO5
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

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Energies

Energy Value Units
SCF Done: -1589.38003936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2490 0.9543 2.5085 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8994 -145.8773 -157.6687 -11.7751 -6.1928 -11.1503

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Energies

Energy Value Units
SCF Done: -1589.38003936 Eh
Zero-point correction 0.351923 Eh
Thermal correction to Energy 0.378243 Eh
Thermal correction to Enthalpy 0.379187 Eh
Thermal correction to Gibbs Free Energy 0.294001 Eh
Sum of electronic and zero-point Energies -1589.028116 Eh
Sum of electronic and thermal Energies -1589.001797 Eh
Sum of electronic and thermal Enthalpies -1589.000853 Eh
Sum of electronic and thermal Free Energies -1589.086038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2490 0.9543 2.5085 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8994 -145.8773 -157.6687 -11.7751 -6.1928 -11.1503

JOB |

Energies

Energy Value Units
SCF Done: -1589.38003936 Eh

Energy Value Units
HF -1589.3800394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2490 0.9543 2.5085 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8994 -145.8773 -157.6687 -11.7751 -6.1928 -11.1503

JOB |

Energies

Energy Value Units
SCF Done: -1589.38003936 Eh

Energy Value Units
HF -1589.3800394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2490 0.9543 2.5085 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8994 -145.8773 -157.6687 -11.7751 -6.1928 -11.1503

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.46376344 Eh

Energy Value Units
HF -1589.4637634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3249 1.0314 2.5553 5.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3343 -145.7756 -157.3680 -10.9407 -5.6447 -10.9403

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