GENERAL INFO

Title: ferimzone_Z_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/276019
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4
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: -801.706172264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 -1.9565 0.4345 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570

JOB |

Energies

Energy Value Units
SCF Done: -801.706172264 Eh
Zero-point correction 0.304271 Eh
Thermal correction to Energy 0.323259 Eh
Thermal correction to Enthalpy 0.324204 Eh
Thermal correction to Gibbs Free Energy 0.255051 Eh
Sum of electronic and zero-point Energies -801.401901 Eh
Sum of electronic and thermal Energies -801.382913 Eh
Sum of electronic and thermal Enthalpies -801.381969 Eh
Sum of electronic and thermal Free Energies -801.451121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 -1.9565 0.4345 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570

JOB |

Energies

Energy Value Units
SCF Done: -801.706172264 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 -1.9565 0.4345 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570

JOB |

Energies

Energy Value Units
SCF Done: -801.706172264 Eh

Energy Value Units
HF -801.7061723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 -1.9565 0.4345 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -801.760895297 Eh

Energy Value Units
HF -801.7608953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5744 -1.8764 0.4325 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8816 -110.8773 -108.6166 3.0972 -1.5082 -0.9407

Report data Creative Commons License
This HTML file Creative Commons License