GENERAL INFO

Title: Dinotefuran_S_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353136
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: -719.998720468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8346 8.5103 1.2733 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1720 -85.0072 -81.5544 -32.8497 0.2675 0.3727

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Energies

Energy Value Units
SCF Done: -719.998720468 Eh
Zero-point correction 0.232111 Eh
Thermal correction to Energy 0.246262 Eh
Thermal correction to Enthalpy 0.247207 Eh
Thermal correction to Gibbs Free Energy 0.188960 Eh
Sum of electronic and zero-point Energies -719.766609 Eh
Sum of electronic and thermal Energies -719.752458 Eh
Sum of electronic and thermal Enthalpies -719.751514 Eh
Sum of electronic and thermal Free Energies -719.809760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8346 8.5103 1.2733 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1720 -85.0072 -81.5544 -32.8497 0.2675 0.3727

JOB |

Energies

Energy Value Units
SCF Done: -719.998720468 Eh

Energy Value Units
HF -719.9987205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8346 8.5103 1.2733 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1720 -85.0072 -81.5544 -32.8497 0.2675 0.3727

JOB |

Energies

Energy Value Units
SCF Done: -719.998720468 Eh

Energy Value Units
HF -719.9987205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8346 8.5103 1.2733 9.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1720 -85.0072 -81.5544 -32.8497 0.2675 0.3727

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -720.046683342 Eh

Energy Value Units
HF -720.0466833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8165 8.4352 1.2608 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0961 -84.4844 -81.3667 -31.9134 0.3201 0.3784

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