GENERAL INFO

Title: Dinotefuran_S_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353138
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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: -719.997745272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 12.2858 1.5812 12.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1958 -83.7654 -82.4285 16.9503 0.3136 -1.1957

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Energies

Energy Value Units
SCF Done: -719.997745272 Eh
Zero-point correction 0.232283 Eh
Thermal correction to Energy 0.246357 Eh
Thermal correction to Enthalpy 0.247301 Eh
Thermal correction to Gibbs Free Energy 0.188753 Eh
Sum of electronic and zero-point Energies -719.765462 Eh
Sum of electronic and thermal Energies -719.751388 Eh
Sum of electronic and thermal Enthalpies -719.750444 Eh
Sum of electronic and thermal Free Energies -719.808992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 12.2858 1.5812 12.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1958 -83.7654 -82.4285 16.9503 0.3136 -1.1957

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Energies

Energy Value Units
SCF Done: -719.997745272 Eh

Energy Value Units
HF -719.9977453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 12.2858 1.5812 12.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1958 -83.7654 -82.4285 16.9503 0.3136 -1.1957

JOB |

Energies

Energy Value Units
SCF Done: -719.997745272 Eh

Energy Value Units
HF -719.9977453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 12.2858 1.5812 12.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1958 -83.7654 -82.4285 16.9503 0.3136 -1.1957

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.045728273 Eh

Energy Value Units
HF -720.0457283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3794 12.0244 1.5471 12.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7710 -83.3429 -82.1861 16.8738 0.2612 -1.1167

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