GENERAL INFO

Title: furametpyr_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424117
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: -1435.12247699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -4.3910 -1.6136 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8336 -145.0053 -145.4115 -24.5393 -3.5394 -1.6966

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Energies

Energy Value Units
SCF Done: -1435.12247699 Eh
Zero-point correction 0.346628 Eh
Thermal correction to Energy 0.369282 Eh
Thermal correction to Enthalpy 0.370226 Eh
Thermal correction to Gibbs Free Energy 0.292928 Eh
Sum of electronic and zero-point Energies -1434.775849 Eh
Sum of electronic and thermal Energies -1434.753195 Eh
Sum of electronic and thermal Enthalpies -1434.752251 Eh
Sum of electronic and thermal Free Energies -1434.829549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -4.3910 -1.6136 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8336 -145.0053 -145.4115 -24.5393 -3.5394 -1.6966

JOB |

Energies

Energy Value Units
SCF Done: -1435.12247699 Eh

Energy Value Units
HF -1435.122477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -4.3910 -1.6136 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8336 -145.0053 -145.4115 -24.5393 -3.5394 -1.6966

JOB |

Energies

Energy Value Units
SCF Done: -1435.12247699 Eh

Energy Value Units
HF -1435.122477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -4.3910 -1.6136 4.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8336 -145.0053 -145.4115 -24.5393 -3.5394 -1.6966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1435.19443625 Eh

Energy Value Units
HF -1435.1944363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6834 -4.4593 -1.5758 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3810 -144.7658 -144.9105 -23.7992 -3.5628 -1.6630

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