GENERAL INFO

Title: Dinotefuran_R_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353151
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -720.000035706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7288 4.0597 -0.2093 12.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2989 -79.7686 -81.0714 -21.4723 -4.1187 -2.5455

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Energies

Energy Value Units
SCF Done: -720.000035706 Eh
Zero-point correction 0.232315 Eh
Thermal correction to Energy 0.246263 Eh
Thermal correction to Enthalpy 0.247207 Eh
Thermal correction to Gibbs Free Energy 0.189724 Eh
Sum of electronic and zero-point Energies -719.767721 Eh
Sum of electronic and thermal Energies -719.753772 Eh
Sum of electronic and thermal Enthalpies -719.752828 Eh
Sum of electronic and thermal Free Energies -719.810312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7288 4.0597 -0.2093 12.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2988 -79.7686 -81.0714 -21.4722 -4.1187 -2.5455

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Energies

Energy Value Units
SCF Done: -720.000035706 Eh

Energy Value Units
HF -720.0000357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7288 4.0597 -0.2093 12.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2989 -79.7687 -81.0714 -21.4722 -4.1187 -2.5455

JOB |

Energies

Energy Value Units
SCF Done: -720.000035706 Eh

Energy Value Units
HF -720.0000357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7288 4.0597 -0.2093 12.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2989 -79.7687 -81.0714 -21.4722 -4.1187 -2.5455

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.047903431 Eh

Energy Value Units
HF -720.0479034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5638 4.0600 -0.1680 12.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2618 -79.3121 -80.9214 -20.8721 -3.8883 -2.4100

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