GENERAL INFO

Title: Dinotefuran_S_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353137
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: -719.998191948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 12.5317 1.3034 12.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2652 -86.1827 -80.6781 17.9612 2.0292 -1.7267

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Energies

Energy Value Units
SCF Done: -719.998191948 Eh
Zero-point correction 0.231760 Eh
Thermal correction to Energy 0.246073 Eh
Thermal correction to Enthalpy 0.247017 Eh
Thermal correction to Gibbs Free Energy 0.187893 Eh
Sum of electronic and zero-point Energies -719.766432 Eh
Sum of electronic and thermal Energies -719.752119 Eh
Sum of electronic and thermal Enthalpies -719.751175 Eh
Sum of electronic and thermal Free Energies -719.810299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2486 12.5317 1.3034 12.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2652 -86.1827 -80.6781 17.9612 2.0291 -1.7266

JOB |

Energies

Energy Value Units
SCF Done: -719.998191948 Eh

Energy Value Units
HF -719.9981919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 12.5317 1.3034 12.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2653 -86.1827 -80.6781 17.9612 2.0292 -1.7267

JOB |

Energies

Energy Value Units
SCF Done: -719.998191948 Eh

Energy Value Units
HF -719.9981919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 12.5317 1.3034 12.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2653 -86.1827 -80.6781 17.9612 2.0292 -1.7267

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.046194231 Eh

Energy Value Units
HF -720.0461942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2982 12.2684 1.3037 12.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8496 -85.6819 -80.5168 17.8337 1.8220 -1.6194

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