GENERAL INFO

Title: Dinotefuran_R_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353150
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: -719.998720396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 8.5088 1.2714 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684

JOB |

Energies

Energy Value Units
SCF Done: -719.998720396 Eh
Zero-point correction 0.232111 Eh
Thermal correction to Energy 0.246263 Eh
Thermal correction to Enthalpy 0.247207 Eh
Thermal correction to Gibbs Free Energy 0.188948 Eh
Sum of electronic and zero-point Energies -719.766609 Eh
Sum of electronic and thermal Energies -719.752457 Eh
Sum of electronic and thermal Enthalpies -719.751513 Eh
Sum of electronic and thermal Free Energies -719.809772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 8.5088 1.2714 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684

JOB |

Energies

Energy Value Units
SCF Done: -719.998720396 Eh

Energy Value Units
HF -719.9987204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 8.5088 1.2714 9.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684

JOB |

Energies

Energy Value Units
SCF Done: -719.998720396 Eh

Energy Value Units
HF -719.9987204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8377 8.5088 1.2714 9.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1668 -85.0090 -81.5544 32.8499 -0.2644 0.3684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046683978 Eh

Energy Value Units
HF -720.046684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8195 8.4338 1.2589 9.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0914 -84.4863 -81.3667 31.9136 -0.3171 0.3743

Report data Creative Commons License
This HTML file Creative Commons License