GENERAL INFO

Title: Dinotefuran_R_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353152
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: -719.998192091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 12.5279 1.3010 12.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2504 -86.1813 -80.6726 -17.9713 -2.0405 -1.7228

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Energies

Energy Value Units
SCF Done: -719.998192091 Eh
Zero-point correction 0.231754 Eh
Thermal correction to Energy 0.246072 Eh
Thermal correction to Enthalpy 0.247016 Eh
Thermal correction to Gibbs Free Energy 0.187853 Eh
Sum of electronic and zero-point Energies -719.766438 Eh
Sum of electronic and thermal Energies -719.752120 Eh
Sum of electronic and thermal Enthalpies -719.751176 Eh
Sum of electronic and thermal Free Energies -719.810340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 12.5279 1.3010 12.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2504 -86.1813 -80.6726 -17.9713 -2.0405 -1.7228

JOB |

Energies

Energy Value Units
SCF Done: -719.998192091 Eh

Energy Value Units
HF -719.9981921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 12.5279 1.3010 12.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2504 -86.1813 -80.6726 -17.9713 -2.0405 -1.7228

JOB |

Energies

Energy Value Units
SCF Done: -719.998192091 Eh

Energy Value Units
HF -719.9981921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 12.5279 1.3010 12.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2504 -86.1813 -80.6726 -17.9713 -2.0405 -1.7228

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.046194462 Eh

Energy Value Units
HF -720.0461945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 12.2648 1.3014 12.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8349 -85.6804 -80.5116 -17.8429 -1.8327 -1.6159

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