GENERAL INFO

Title: lenacil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403127
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: -766.499634106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7777 3.2014 -0.0150 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971

JOB |

Energies

Energy Value Units
SCF Done: -766.499634106 Eh
Zero-point correction 0.300207 Eh
Thermal correction to Energy 0.314829 Eh
Thermal correction to Enthalpy 0.315774 Eh
Thermal correction to Gibbs Free Energy 0.258321 Eh
Sum of electronic and zero-point Energies -766.199427 Eh
Sum of electronic and thermal Energies -766.184805 Eh
Sum of electronic and thermal Enthalpies -766.183860 Eh
Sum of electronic and thermal Free Energies -766.241313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7777 3.2014 -0.0150 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971

JOB |

Energies

Energy Value Units
SCF Done: -766.499634106 Eh

Energy Value Units
HF -766.4996341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7777 3.2014 -0.0150 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971

JOB |

Energies

Energy Value Units
SCF Done: -766.499634106 Eh

Energy Value Units
HF -766.4996341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7777 3.2014 -0.0150 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.548545020 Eh

Energy Value Units
HF -766.548545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7026 3.1753 -0.0074 6.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4762 -116.0655 -100.5326 13.3375 -0.5734 -0.4984

Report data Creative Commons License
This HTML file Creative Commons License