GENERAL INFO

Title: pyroquilon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400234
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H11NO
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: -555.983801579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7128 -0.3646 0.0802 4.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4728 -61.9650 -77.3107 -5.6237 -0.0309 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -555.983801579 Eh
Zero-point correction 0.197917 Eh
Thermal correction to Energy 0.207737 Eh
Thermal correction to Enthalpy 0.208681 Eh
Thermal correction to Gibbs Free Energy 0.162557 Eh
Sum of electronic and zero-point Energies -555.785884 Eh
Sum of electronic and thermal Energies -555.776065 Eh
Sum of electronic and thermal Enthalpies -555.775120 Eh
Sum of electronic and thermal Free Energies -555.821245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7128 -0.3646 0.0802 4.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4728 -61.9650 -77.3107 -5.6237 -0.0309 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -555.983801579 Eh

Energy Value Units
HF -555.9838016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7128 -0.3646 0.0802 4.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4728 -61.9650 -77.3107 -5.6237 -0.0309 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -555.983801579 Eh

Energy Value Units
HF -555.9838016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7128 -0.3646 0.0802 4.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4728 -61.9650 -77.3107 -5.6237 -0.0309 -0.0381

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -556.020822498 Eh

Energy Value Units
HF -556.0208225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6248 -0.3697 0.0743 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4471 -62.2054 -76.9999 -5.6173 -0.0210 -0.0331

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