GENERAL INFO

Title: pyriofenone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273567
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: -1589.38003918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2495 0.9560 2.5065 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9014 -145.8907 -157.6523 11.7761 6.1957 -11.1495

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Energies

Energy Value Units
SCF Done: -1589.38003918 Eh
Zero-point correction 0.351921 Eh
Thermal correction to Energy 0.378240 Eh
Thermal correction to Enthalpy 0.379184 Eh
Thermal correction to Gibbs Free Energy 0.293996 Eh
Sum of electronic and zero-point Energies -1589.028118 Eh
Sum of electronic and thermal Energies -1589.001799 Eh
Sum of electronic and thermal Enthalpies -1589.000855 Eh
Sum of electronic and thermal Free Energies -1589.086043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2495 0.9560 2.5065 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9014 -145.8907 -157.6524 11.7761 6.1957 -11.1495

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Energies

Energy Value Units
SCF Done: -1589.38003918 Eh

Energy Value Units
HF -1589.3800392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2495 0.9560 2.5065 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9014 -145.8907 -157.6524 11.7761 6.1957 -11.1495

JOB |

Energies

Energy Value Units
SCF Done: -1589.38003918 Eh

Energy Value Units
HF -1589.3800392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2495 0.9560 2.5065 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9014 -145.8907 -157.6524 11.7761 6.1957 -11.1495

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.46376261 Eh

Energy Value Units
HF -1589.4637626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3255 1.0331 2.5533 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3362 -145.7889 -157.3520 10.9418 5.6476 -10.9396

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