GENERAL INFO

Title: Dinotefuran_R_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353146
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: -719.999225869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7117 13.1760 1.7934 13.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0280 -85.1990 -81.2871 -17.2777 -0.8788 -3.0209

JOB |

Energies

Energy Value Units
SCF Done: -719.999225869 Eh
Zero-point correction 0.231744 Eh
Thermal correction to Energy 0.246082 Eh
Thermal correction to Enthalpy 0.247026 Eh
Thermal correction to Gibbs Free Energy 0.187648 Eh
Sum of electronic and zero-point Energies -719.767482 Eh
Sum of electronic and thermal Energies -719.753144 Eh
Sum of electronic and thermal Enthalpies -719.752199 Eh
Sum of electronic and thermal Free Energies -719.811578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7117 13.1760 1.7934 13.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0280 -85.1990 -81.2871 -17.2777 -0.8788 -3.0209

JOB |

Energies

Energy Value Units
SCF Done: -719.999225869 Eh

Energy Value Units
HF -719.9992259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7117 13.1760 1.7934 13.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0280 -85.1990 -81.2871 -17.2777 -0.8788 -3.0209

JOB |

Energies

Energy Value Units
SCF Done: -719.999225869 Eh

Energy Value Units
HF -719.9992259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7117 13.1760 1.7934 13.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0280 -85.1990 -81.2871 -17.2777 -0.8788 -3.0209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046656102 Eh

Energy Value Units
HF -720.0466561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7286 12.9281 1.7876 13.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6376 -84.7065 -81.0680 -17.2133 -0.7428 -2.8806

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