GENERAL INFO

Title: Formetanate_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388378
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

JOB |

Energies

Energy Value Units
SCF Done: -743.172719579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7869 -0.2198 -3.9742 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7851 -86.3266 -101.0099 5.2858 9.9753 3.1040

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Energies

Energy Value Units
SCF Done: -743.172719579 Eh
Zero-point correction 0.252730 Eh
Thermal correction to Energy 0.269721 Eh
Thermal correction to Enthalpy 0.270665 Eh
Thermal correction to Gibbs Free Energy 0.205219 Eh
Sum of electronic and zero-point Energies -742.919990 Eh
Sum of electronic and thermal Energies -742.902999 Eh
Sum of electronic and thermal Enthalpies -742.902054 Eh
Sum of electronic and thermal Free Energies -742.967501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7869 -0.2198 -3.9742 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7851 -86.3266 -101.0099 5.2858 9.9753 3.1040

JOB |

Energies

Energy Value Units
SCF Done: -743.172719579 Eh

Energy Value Units
HF -743.1727196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7869 -0.2198 -3.9742 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7851 -86.3266 -101.0099 5.2858 9.9753 3.1040

JOB |

Energies

Energy Value Units
SCF Done: -743.172719579 Eh

Energy Value Units
HF -743.1727196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7869 -0.2198 -3.9742 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7851 -86.3266 -101.0099 5.2858 9.9753 3.1040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.225023604 Eh

Energy Value Units
HF -743.2250236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7992 -0.2835 -4.0100 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3918 -86.5293 -100.5247 5.1088 10.2878 3.0626

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