GENERAL INFO

Title: mepanipyrim_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396309
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: -705.757103811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 -0.0603 0.0084 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -705.757103811 Eh
Zero-point correction 0.238154 Eh
Thermal correction to Energy 0.253884 Eh
Thermal correction to Enthalpy 0.254828 Eh
Thermal correction to Gibbs Free Energy 0.192855 Eh
Sum of electronic and zero-point Energies -705.518950 Eh
Sum of electronic and thermal Energies -705.503220 Eh
Sum of electronic and thermal Enthalpies -705.502276 Eh
Sum of electronic and thermal Free Energies -705.564248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 -0.0603 0.0084 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -705.757103811 Eh

Energy Value Units
HF -705.7571038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 -0.0603 0.0084 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -705.757103811 Eh

Energy Value Units
HF -705.7571038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1310 -0.0603 0.0084 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6722 -78.5000 -105.2261 -8.0133 -0.0349 0.0385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -705.806842767 Eh

Energy Value Units
HF -705.8068428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0988 -0.0972 0.0077 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0711 -78.5032 -104.8370 -8.0683 -0.0326 0.0364

Report data Creative Commons License
This HTML file Creative Commons License