GENERAL INFO

Title: mepanipyrim_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396313
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

JOB |

Energies

Energy Value Units
SCF Done: -705.764967100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 0.0583 0.0122 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6745 -79.1443 -105.1773 -7.7099 -0.0401 0.0397

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Energies

Energy Value Units
SCF Done: -705.764967100 Eh
Zero-point correction 0.238263 Eh
Thermal correction to Energy 0.253935 Eh
Thermal correction to Enthalpy 0.254879 Eh
Thermal correction to Gibbs Free Energy 0.193309 Eh
Sum of electronic and zero-point Energies -705.526704 Eh
Sum of electronic and thermal Energies -705.511032 Eh
Sum of electronic and thermal Enthalpies -705.510088 Eh
Sum of electronic and thermal Free Energies -705.571658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 0.0583 0.0122 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6745 -79.1443 -105.1773 -7.7099 -0.0401 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -705.764967100 Eh

Energy Value Units
HF -705.7649671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 0.0583 0.0122 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6745 -79.1443 -105.1773 -7.7099 -0.0401 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -705.764967100 Eh

Energy Value Units
HF -705.7649671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9826 0.0583 0.0122 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6745 -79.1443 -105.1773 -7.7099 -0.0401 0.0397

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -705.814821778 Eh

Energy Value Units
HF -705.8148218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9477 0.0283 0.0114 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1287 -79.1830 -104.7767 -7.7469 -0.0381 0.0378

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