GENERAL INFO

Title: mepanipyrim_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396308
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -705.757063014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4923 0.4288 0.0098 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9740 -83.1905 -105.2428 0.7555 0.0531 -0.0144

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Energies

Energy Value Units
SCF Done: -705.757063014 Eh
Zero-point correction 0.238126 Eh
Thermal correction to Energy 0.253015 Eh
Thermal correction to Enthalpy 0.253960 Eh
Thermal correction to Gibbs Free Energy 0.194256 Eh
Sum of electronic and zero-point Energies -705.518937 Eh
Sum of electronic and thermal Energies -705.504048 Eh
Sum of electronic and thermal Enthalpies -705.503103 Eh
Sum of electronic and thermal Free Energies -705.562807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4923 0.4288 0.0098 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9740 -83.1904 -105.2428 0.7555 0.0531 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -705.757063014 Eh

Energy Value Units
HF -705.757063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4923 0.4288 0.0098 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9741 -83.1905 -105.2428 0.7555 0.0531 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -705.757063014 Eh

Energy Value Units
HF -705.757063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4923 0.4288 0.0098 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9741 -83.1905 -105.2428 0.7555 0.0531 -0.0144

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -705.806791750 Eh

Energy Value Units
HF -705.8067917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4740 0.3913 0.0093 3.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4277 -83.1984 -104.8516 0.6733 0.0507 -0.0139

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