GENERAL INFO

Title: furametpyr_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250575
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: -1435.12166107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2533 5.5489 1.6334 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7757 -141.8341 -140.9012 -8.7229 3.3616 -3.8094

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Energies

Energy Value Units
SCF Done: -1435.12166107 Eh
Zero-point correction 0.346170 Eh
Thermal correction to Energy 0.368943 Eh
Thermal correction to Enthalpy 0.369887 Eh
Thermal correction to Gibbs Free Energy 0.293464 Eh
Sum of electronic and zero-point Energies -1434.775491 Eh
Sum of electronic and thermal Energies -1434.752718 Eh
Sum of electronic and thermal Enthalpies -1434.751774 Eh
Sum of electronic and thermal Free Energies -1434.828198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2533 5.5489 1.6334 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7757 -141.8341 -140.9012 -8.7229 3.3616 -3.8094

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Energies

Energy Value Units
SCF Done: -1435.12166107 Eh

Energy Value Units
HF -1435.1216611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2533 5.5489 1.6334 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7757 -141.8341 -140.9012 -8.7229 3.3616 -3.8094

JOB |

Energies

Energy Value Units
SCF Done: -1435.12166107 Eh

Energy Value Units
HF -1435.1216611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2533 5.5489 1.6334 6.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7757 -141.8341 -140.9012 -8.7229 3.3616 -3.8094

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1435.19324895 Eh

Energy Value Units
HF -1435.1932489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2640 5.4243 1.5641 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6848 -141.7090 -140.6791 -9.0154 3.1130 -3.7605

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