GENERAL INFO

Title: mepanipyrim_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396314
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13N3
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: -705.764924307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3426 0.3961 0.0041 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6467 -83.8827 -105.1932 0.3056 0.0281 -0.0084

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Energies

Energy Value Units
SCF Done: -705.764924307 Eh
Zero-point correction 0.238307 Eh
Thermal correction to Energy 0.254030 Eh
Thermal correction to Enthalpy 0.254974 Eh
Thermal correction to Gibbs Free Energy 0.192756 Eh
Sum of electronic and zero-point Energies -705.526618 Eh
Sum of electronic and thermal Energies -705.510895 Eh
Sum of electronic and thermal Enthalpies -705.509951 Eh
Sum of electronic and thermal Free Energies -705.572168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3426 0.3961 0.0041 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6466 -83.8826 -105.1932 0.3055 0.0281 -0.0084

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Energies

Energy Value Units
SCF Done: -705.764924307 Eh

Energy Value Units
HF -705.7649243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3426 0.3961 0.0041 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6466 -83.8827 -105.1932 0.3055 0.0281 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -705.764924307 Eh

Energy Value Units
HF -705.7649243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3426 0.3961 0.0041 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6466 -83.8827 -105.1932 0.3055 0.0281 -0.0084

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -705.814775356 Eh

Energy Value Units
HF -705.8147754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3221 0.3574 0.0038 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1438 -83.9229 -104.7899 0.2047 0.0269 -0.0081

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