GENERAL INFO

Title: Formetanate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388379
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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: -743.172992357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 -1.1778 -0.4101 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9429 -86.9593 -100.4021 -2.3225 -17.2476 4.5637

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Energies

Energy Value Units
SCF Done: -743.172992357 Eh
Zero-point correction 0.252914 Eh
Thermal correction to Energy 0.269831 Eh
Thermal correction to Enthalpy 0.270775 Eh
Thermal correction to Gibbs Free Energy 0.205422 Eh
Sum of electronic and zero-point Energies -742.920078 Eh
Sum of electronic and thermal Energies -742.903162 Eh
Sum of electronic and thermal Enthalpies -742.902217 Eh
Sum of electronic and thermal Free Energies -742.967571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 -1.1778 -0.4101 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9429 -86.9593 -100.4021 -2.3225 -17.2475 4.5637

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Energies

Energy Value Units
SCF Done: -743.172992357 Eh

Energy Value Units
HF -743.1729924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 -1.1778 -0.4101 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9429 -86.9593 -100.4021 -2.3225 -17.2476 4.5637

JOB |

Energies

Energy Value Units
SCF Done: -743.172992357 Eh

Energy Value Units
HF -743.1729924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 -1.1778 -0.4101 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9429 -86.9593 -100.4021 -2.3225 -17.2476 4.5637

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.225290652 Eh

Energy Value Units
HF -743.2252907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8314 -1.2077 -0.5361 3.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3319 -87.1411 -100.0165 -2.2241 -17.3011 4.4602

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