GENERAL INFO

Title: Dinotefuran_R_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353147
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: -719.999224193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4695 10.4201 3.4625 11.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2837 -83.9364 -85.8563 31.3519 -6.7337 0.6221

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Energies

Energy Value Units
SCF Done: -719.999224193 Eh
Zero-point correction 0.231805 Eh
Thermal correction to Energy 0.246116 Eh
Thermal correction to Enthalpy 0.247060 Eh
Thermal correction to Gibbs Free Energy 0.187895 Eh
Sum of electronic and zero-point Energies -719.767419 Eh
Sum of electronic and thermal Energies -719.753108 Eh
Sum of electronic and thermal Enthalpies -719.752164 Eh
Sum of electronic and thermal Free Energies -719.811329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4695 10.4201 3.4625 11.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2837 -83.9363 -85.8563 31.3519 -6.7338 0.6221

JOB |

Energies

Energy Value Units
SCF Done: -719.999224193 Eh

Energy Value Units
HF -719.9992242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4695 10.4201 3.4625 11.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2837 -83.9363 -85.8563 31.3519 -6.7338 0.6221

JOB |

Energies

Energy Value Units
SCF Done: -719.999224193 Eh

Energy Value Units
HF -719.9992242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4695 10.4201 3.4625 11.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2837 -83.9363 -85.8563 31.3519 -6.7338 0.6221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046660507 Eh

Energy Value Units
HF -720.0466605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 10.3022 3.3727 11.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3279 -83.5154 -85.4015 30.6102 -6.5181 0.5828

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