GENERAL INFO

Title: furametpyr_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424113
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

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Energies

Energy Value Units
SCF Done: -1435.12222057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0673 4.1192 2.2090 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8680 -135.2854 -150.2458 -14.9764 6.3228 0.0582

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Energies

Energy Value Units
SCF Done: -1435.12222057 Eh
Zero-point correction 0.347032 Eh
Thermal correction to Energy 0.369435 Eh
Thermal correction to Enthalpy 0.370380 Eh
Thermal correction to Gibbs Free Energy 0.295257 Eh
Sum of electronic and zero-point Energies -1434.775188 Eh
Sum of electronic and thermal Energies -1434.752785 Eh
Sum of electronic and thermal Enthalpies -1434.751841 Eh
Sum of electronic and thermal Free Energies -1434.826963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0673 4.1192 2.2090 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8680 -135.2854 -150.2458 -14.9764 6.3228 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -1435.12222057 Eh

Energy Value Units
HF -1435.1222206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0673 4.1192 2.2090 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8680 -135.2853 -150.2458 -14.9764 6.3228 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -1435.12222057 Eh

Energy Value Units
HF -1435.1222206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0673 4.1192 2.2090 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8680 -135.2853 -150.2458 -14.9764 6.3228 0.0582

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1435.19378068 Eh

Energy Value Units
HF -1435.1937807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 4.0381 2.2202 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0405 -135.2910 -149.6704 -14.0558 6.0780 0.0077

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