GENERAL INFO

Title: Dinotefuran_R_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353144
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -719.999083156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -15.1149 1.9200 15.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2089 -89.1566 -82.1423 -13.7695 -0.5087 3.5115

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Energies

Energy Value Units
SCF Done: -719.999083156 Eh
Zero-point correction 0.231748 Eh
Thermal correction to Energy 0.246051 Eh
Thermal correction to Enthalpy 0.246995 Eh
Thermal correction to Gibbs Free Energy 0.186814 Eh
Sum of electronic and zero-point Energies -719.767335 Eh
Sum of electronic and thermal Energies -719.753032 Eh
Sum of electronic and thermal Enthalpies -719.752088 Eh
Sum of electronic and thermal Free Energies -719.812269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -15.1149 1.9200 15.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2089 -89.1566 -82.1423 -13.7695 -0.5087 3.5115

JOB |

Energies

Energy Value Units
SCF Done: -719.999083156 Eh

Energy Value Units
HF -719.9990832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -15.1149 1.9200 15.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2088 -89.1566 -82.1423 -13.7695 -0.5087 3.5115

JOB |

Energies

Energy Value Units
SCF Done: -719.999083156 Eh

Energy Value Units
HF -719.9990832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -15.1149 1.9200 15.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2088 -89.1566 -82.1423 -13.7695 -0.5087 3.5115

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.046456177 Eh

Energy Value Units
HF -720.0464562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 -14.8402 1.8444 15.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3462 -88.5406 -81.9090 -13.7945 -0.3200 3.3783

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