GENERAL INFO

Title: mepanipyrim_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396310
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

JOB |

Energies

Energy Value Units
SCF Done: -705.757056526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 0.4114 0.0156 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0849 -83.1223 -105.2405 0.6634 0.1049 -0.0373

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Energies

Energy Value Units
SCF Done: -705.757056526 Eh
Zero-point correction 0.238282 Eh
Thermal correction to Energy 0.253984 Eh
Thermal correction to Enthalpy 0.254928 Eh
Thermal correction to Gibbs Free Energy 0.193114 Eh
Sum of electronic and zero-point Energies -705.518775 Eh
Sum of electronic and thermal Energies -705.503073 Eh
Sum of electronic and thermal Enthalpies -705.502129 Eh
Sum of electronic and thermal Free Energies -705.563943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 0.4114 0.0156 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0848 -83.1223 -105.2405 0.6634 0.1049 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -705.757056526 Eh

Energy Value Units
HF -705.7570565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 0.4114 0.0156 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0849 -83.1223 -105.2405 0.6634 0.1049 -0.0373

JOB |

Energies

Energy Value Units
SCF Done: -705.757056526 Eh

Energy Value Units
HF -705.7570565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 0.4114 0.0156 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0849 -83.1223 -105.2405 0.6634 0.1049 -0.0373

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -705.806788583 Eh

Energy Value Units
HF -705.8067886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4652 0.3737 0.0147 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5371 -83.1313 -104.8502 0.5815 0.0999 -0.0361

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