GENERAL INFO

Title: pyriofenone_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397250
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1589.38341125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4988 0.7416 -2.2436 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9593 -141.5084 -164.1122 -9.2581 -10.3456 10.3309

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Energies

Energy Value Units
SCF Done: -1589.38341125 Eh
Zero-point correction 0.352530 Eh
Thermal correction to Energy 0.378675 Eh
Thermal correction to Enthalpy 0.379619 Eh
Thermal correction to Gibbs Free Energy 0.295373 Eh
Sum of electronic and zero-point Energies -1589.030881 Eh
Sum of electronic and thermal Energies -1589.004737 Eh
Sum of electronic and thermal Enthalpies -1589.003792 Eh
Sum of electronic and thermal Free Energies -1589.088038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4988 0.7416 -2.2436 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9593 -141.5084 -164.1122 -9.2581 -10.3457 10.3309

JOB |

Energies

Energy Value Units
SCF Done: -1589.38341125 Eh

Energy Value Units
HF -1589.3834113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4988 0.7416 -2.2436 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9593 -141.5084 -164.1122 -9.2581 -10.3456 10.3309

JOB |

Energies

Energy Value Units
SCF Done: -1589.38341125 Eh

Energy Value Units
HF -1589.3834113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4988 0.7416 -2.2436 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9593 -141.5084 -164.1122 -9.2581 -10.3456 10.3309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.46798922 Eh

Energy Value Units
HF -1589.4679892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5204 0.6213 -2.2994 6.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3114 -141.5975 -163.6300 -9.1413 -9.3360 9.9153

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