GENERAL INFO

Title: Dinotefuran_R_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353153
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: -719.998329350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 10.2242 3.2706 11.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0979 -85.0128 -85.6071 29.9957 -7.1891 0.8613

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Energies

Energy Value Units
SCF Done: -719.998329350 Eh
Zero-point correction 0.231830 Eh
Thermal correction to Energy 0.246106 Eh
Thermal correction to Enthalpy 0.247050 Eh
Thermal correction to Gibbs Free Energy 0.188451 Eh
Sum of electronic and zero-point Energies -719.766500 Eh
Sum of electronic and thermal Energies -719.752223 Eh
Sum of electronic and thermal Enthalpies -719.751279 Eh
Sum of electronic and thermal Free Energies -719.809879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 10.2242 3.2706 11.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0978 -85.0128 -85.6071 29.9957 -7.1891 0.8613

JOB |

Energies

Energy Value Units
SCF Done: -719.998329350 Eh

Energy Value Units
HF -719.9983294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 10.2242 3.2706 11.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0979 -85.0128 -85.6071 29.9957 -7.1891 0.8613

JOB |

Energies

Energy Value Units
SCF Done: -719.998329350 Eh

Energy Value Units
HF -719.9983294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 10.2242 3.2706 11.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0979 -85.0128 -85.6071 29.9957 -7.1891 0.8613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046342375 Eh

Energy Value Units
HF -720.0463424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 10.0802 3.1646 10.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1341 -84.5832 -85.1719 29.2348 -6.9224 0.8318

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