GENERAL INFO

Title: lenacil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403130
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -766.505532611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 2.9176 -0.0036 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -115.3638 -101.0877 12.2702 -0.5272 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -766.505532611 Eh
Zero-point correction 0.300483 Eh
Thermal correction to Energy 0.315093 Eh
Thermal correction to Enthalpy 0.316037 Eh
Thermal correction to Gibbs Free Energy 0.258646 Eh
Sum of electronic and zero-point Energies -766.205049 Eh
Sum of electronic and thermal Energies -766.190440 Eh
Sum of electronic and thermal Enthalpies -766.189496 Eh
Sum of electronic and thermal Free Energies -766.246887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 2.9176 -0.0036 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -115.3638 -101.0877 12.2702 -0.5272 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -766.505532611 Eh

Energy Value Units
HF -766.5055326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 2.9176 -0.0036 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -115.3638 -101.0877 12.2702 -0.5272 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -766.505532611 Eh

Energy Value Units
HF -766.5055326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 2.9176 -0.0036 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1126 -115.3638 -101.0877 12.2703 -0.5272 -0.4768

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.554622528 Eh

Energy Value Units
HF -766.5546225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2907 2.8889 0.0032 6.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2984 -115.1033 -100.8099 12.1720 -0.4964 -0.4771

Report data Creative Commons License
This HTML file Creative Commons License