GENERAL INFO

Title: furametpyr_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424115
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O2
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: -1435.12261995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 5.8898 2.0459 7.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7424 -139.9290 -149.7621 3.4757 9.7142 -0.5085

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Energies

Energy Value Units
SCF Done: -1435.12261995 Eh
Zero-point correction 0.346245 Eh
Thermal correction to Energy 0.369047 Eh
Thermal correction to Enthalpy 0.369991 Eh
Thermal correction to Gibbs Free Energy 0.293160 Eh
Sum of electronic and zero-point Energies -1434.776375 Eh
Sum of electronic and thermal Energies -1434.753573 Eh
Sum of electronic and thermal Enthalpies -1434.752629 Eh
Sum of electronic and thermal Free Energies -1434.829459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 5.8898 2.0459 7.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7424 -139.9290 -149.7621 3.4757 9.7142 -0.5085

JOB |

Energies

Energy Value Units
SCF Done: -1435.12261995 Eh

Energy Value Units
HF -1435.1226199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 5.8898 2.0459 7.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7424 -139.9289 -149.7621 3.4757 9.7142 -0.5085

JOB |

Energies

Energy Value Units
SCF Done: -1435.12261995 Eh

Energy Value Units
HF -1435.1226199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 5.8898 2.0459 7.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7424 -139.9289 -149.7621 3.4757 9.7142 -0.5085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1435.19429150 Eh

Energy Value Units
HF -1435.1942915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2291 5.6891 2.0624 6.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5764 -139.8775 -149.1857 3.6259 9.3492 -0.5848

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