GENERAL INFO

Title: furametpyr_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250571
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: -1435.12096847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -4.5490 2.5334 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8617 -139.6783 -142.3206 12.1779 4.1296 3.4848

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Energies

Energy Value Units
SCF Done: -1435.12096847 Eh
Zero-point correction 0.346212 Eh
Thermal correction to Energy 0.368985 Eh
Thermal correction to Enthalpy 0.369929 Eh
Thermal correction to Gibbs Free Energy 0.293325 Eh
Sum of electronic and zero-point Energies -1434.774757 Eh
Sum of electronic and thermal Energies -1434.751984 Eh
Sum of electronic and thermal Enthalpies -1434.751040 Eh
Sum of electronic and thermal Free Energies -1434.827644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -4.5490 2.5334 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8617 -139.6783 -142.3206 12.1779 4.1296 3.4848

JOB |

Energies

Energy Value Units
SCF Done: -1435.12096847 Eh

Energy Value Units
HF -1435.1209685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -4.5490 2.5334 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8617 -139.6783 -142.3206 12.1779 4.1296 3.4848

JOB |

Energies

Energy Value Units
SCF Done: -1435.12096847 Eh

Energy Value Units
HF -1435.1209685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -4.5490 2.5334 6.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8617 -139.6783 -142.3206 12.1779 4.1296 3.4848

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1435.19253262 Eh

Energy Value Units
HF -1435.1925326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 -4.4873 2.4146 5.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9485 -139.6647 -141.9715 12.2600 3.8197 3.4725

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