GENERAL INFO

Title: Dinotefuran_S_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353134
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: -719.998249214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4463 10.9988 0.3489 11.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1531 -83.0174 -81.5667 22.4043 7.6571 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -719.998249214 Eh
Zero-point correction 0.232297 Eh
Thermal correction to Energy 0.246384 Eh
Thermal correction to Enthalpy 0.247328 Eh
Thermal correction to Gibbs Free Energy 0.188958 Eh
Sum of electronic and zero-point Energies -719.765952 Eh
Sum of electronic and thermal Energies -719.751866 Eh
Sum of electronic and thermal Enthalpies -719.750921 Eh
Sum of electronic and thermal Free Energies -719.809291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4463 10.9988 0.3490 11.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1531 -83.0174 -81.5667 22.4043 7.6571 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -719.998249214 Eh

Energy Value Units
HF -719.9982492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4463 10.9988 0.3489 11.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1531 -83.0174 -81.5667 22.4043 7.6571 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -719.998249214 Eh

Energy Value Units
HF -719.9982492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4463 10.9988 0.3489 11.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1531 -83.0174 -81.5667 22.4043 7.6571 -0.9629

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046214518 Eh

Energy Value Units
HF -720.0462145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 10.8028 0.3957 11.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7026 -82.6482 -81.3596 22.0310 7.2063 -0.9008

Report data Creative Commons License
This HTML file Creative Commons License