GENERAL INFO

Title: Dinotefuran_R_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353148
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: -719.998874936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 10.5450 3.7995 12.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -719.998874936 Eh
Zero-point correction 0.232219 Eh
Thermal correction to Energy 0.246331 Eh
Thermal correction to Enthalpy 0.247275 Eh
Thermal correction to Gibbs Free Energy 0.188328 Eh
Sum of electronic and zero-point Energies -719.766656 Eh
Sum of electronic and thermal Energies -719.752544 Eh
Sum of electronic and thermal Enthalpies -719.751599 Eh
Sum of electronic and thermal Free Energies -719.810547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 10.5450 3.7995 12.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -719.998874936 Eh

Energy Value Units
HF -719.9988749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 10.5450 3.7995 12.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -719.998874936 Eh

Energy Value Units
HF -719.9988749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 10.5450 3.7995 12.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4037 -83.5755 -85.7228 29.7149 -7.0433 0.1887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046286233 Eh

Energy Value Units
HF -720.0462862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3123 10.4070 3.6926 12.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3937 -83.1434 -85.2867 29.0753 -6.7556 0.1805

Report data Creative Commons License
This HTML file Creative Commons License