GENERAL INFO

Title: Dinotefuran_R_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353145
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: -719.999307338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9787 9.5754 0.8317 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7357 -84.7142 -82.2018 34.7686 1.8418 -0.4004

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Energies

Energy Value Units
SCF Done: -719.999307338 Eh
Zero-point correction 0.232123 Eh
Thermal correction to Energy 0.246260 Eh
Thermal correction to Enthalpy 0.247204 Eh
Thermal correction to Gibbs Free Energy 0.188038 Eh
Sum of electronic and zero-point Energies -719.767184 Eh
Sum of electronic and thermal Energies -719.753047 Eh
Sum of electronic and thermal Enthalpies -719.752103 Eh
Sum of electronic and thermal Free Energies -719.811270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9787 9.5754 0.8317 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7357 -84.7142 -82.2018 34.7686 1.8417 -0.4004

JOB |

Energies

Energy Value Units
SCF Done: -719.999307338 Eh

Energy Value Units
HF -719.9993073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9787 9.5754 0.8317 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7357 -84.7142 -82.2018 34.7686 1.8418 -0.4004

JOB |

Energies

Energy Value Units
SCF Done: -719.999307338 Eh

Energy Value Units
HF -719.9993073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9787 9.5754 0.8317 10.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7357 -84.7142 -82.2018 34.7686 1.8418 -0.4004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046725308 Eh

Energy Value Units
HF -720.0467253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9618 9.4951 0.8489 10.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6333 -84.2195 -81.9574 33.8804 1.6849 -0.3763

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