GENERAL INFO

Title: Dinotefuran_S_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353135
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

JOB |

Energies

Energy Value Units
SCF Done: -719.997550028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 -13.8294 1.7485 13.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4452 -88.2281 -82.4356 14.1232 1.8595 3.7758

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Energies

Energy Value Units
SCF Done: -719.997550028 Eh
Zero-point correction 0.231967 Eh
Thermal correction to Energy 0.246139 Eh
Thermal correction to Enthalpy 0.247084 Eh
Thermal correction to Gibbs Free Energy 0.188845 Eh
Sum of electronic and zero-point Energies -719.765583 Eh
Sum of electronic and thermal Energies -719.751411 Eh
Sum of electronic and thermal Enthalpies -719.750466 Eh
Sum of electronic and thermal Free Energies -719.808705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 -13.8294 1.7485 13.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4452 -88.2281 -82.4356 14.1232 1.8595 3.7758

JOB |

Energies

Energy Value Units
SCF Done: -719.997550028 Eh

Energy Value Units
HF -719.99755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 -13.8294 1.7485 13.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4452 -88.2281 -82.4356 14.1231 1.8595 3.7758

JOB |

Energies

Energy Value Units
SCF Done: -719.997550028 Eh

Energy Value Units
HF -719.99755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 -13.8294 1.7485 13.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4452 -88.2281 -82.4356 14.1231 1.8595 3.7758

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.045494629 Eh

Energy Value Units
HF -720.0454946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 -13.5434 1.6715 13.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5375 -87.6713 -82.2137 14.0973 1.6177 3.6155

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