GENERAL INFO

Title: mepanipyrim_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271007
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: -705.764924153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3424 0.3951 0.0112 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6488 -83.8803 -105.1931 0.3012 0.0591 -0.0155

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Energies

Energy Value Units
SCF Done: -705.764924153 Eh
Zero-point correction 0.238328 Eh
Thermal correction to Energy 0.254023 Eh
Thermal correction to Enthalpy 0.254967 Eh
Thermal correction to Gibbs Free Energy 0.193107 Eh
Sum of electronic and zero-point Energies -705.526596 Eh
Sum of electronic and thermal Energies -705.510901 Eh
Sum of electronic and thermal Enthalpies -705.509957 Eh
Sum of electronic and thermal Free Energies -705.571817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3424 0.3951 0.0112 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6488 -83.8803 -105.1931 0.3012 0.0591 -0.0155

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Energies

Energy Value Units
SCF Done: -705.764924153 Eh

Energy Value Units
HF -705.7649242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3424 0.3951 0.0112 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6488 -83.8803 -105.1931 0.3012 0.0591 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -705.764924153 Eh

Energy Value Units
HF -705.7649242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3424 0.3951 0.0112 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6488 -83.8803 -105.1931 0.3012 0.0591 -0.0155

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -705.814775692 Eh

Energy Value Units
HF -705.8147757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3220 0.3564 0.0106 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1456 -83.9205 -104.7900 0.2003 0.0568 -0.0151

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