GENERAL INFO

Title: lenacil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403126
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18N2O2
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: -766.499634090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 3.2020 0.0151 6.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2992 -116.3125 -100.8181 13.4226 0.6165 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -766.499634090 Eh
Zero-point correction 0.300206 Eh
Thermal correction to Energy 0.314830 Eh
Thermal correction to Enthalpy 0.315774 Eh
Thermal correction to Gibbs Free Energy 0.258319 Eh
Sum of electronic and zero-point Energies -766.199428 Eh
Sum of electronic and thermal Energies -766.184804 Eh
Sum of electronic and thermal Enthalpies -766.183860 Eh
Sum of electronic and thermal Free Energies -766.241315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 3.2020 0.0151 6.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2992 -116.3125 -100.8181 13.4226 0.6165 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -766.499634090 Eh

Energy Value Units
HF -766.4996341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 3.2020 0.0151 6.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2992 -116.3125 -100.8181 13.4226 0.6165 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -766.499634090 Eh

Energy Value Units
HF -766.4996341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7780 3.2020 0.0151 6.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2992 -116.3125 -100.8181 13.4226 0.6165 0.4912

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.548545377 Eh

Energy Value Units
HF -766.5485454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7029 3.1760 0.0074 6.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4782 -116.0642 -100.5325 13.3379 0.5838 0.4924

Report data Creative Commons License
This HTML file Creative Commons License