GENERAL INFO

Title: lenacil_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403125
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: -766.498911600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2416 1.8583 -0.0086 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1405 -118.4595 -100.8501 -7.9230 0.5785 -0.7689

JOB |

Energies

Energy Value Units
SCF Done: -766.498911600 Eh
Zero-point correction 0.300065 Eh
Thermal correction to Energy 0.314783 Eh
Thermal correction to Enthalpy 0.315728 Eh
Thermal correction to Gibbs Free Energy 0.257559 Eh
Sum of electronic and zero-point Energies -766.198847 Eh
Sum of electronic and thermal Energies -766.184128 Eh
Sum of electronic and thermal Enthalpies -766.183184 Eh
Sum of electronic and thermal Free Energies -766.241353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2416 1.8583 -0.0086 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1405 -118.4595 -100.8501 -7.9230 0.5785 -0.7689

JOB |

Energies

Energy Value Units
SCF Done: -766.498911600 Eh

Energy Value Units
HF -766.4989116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2416 1.8583 -0.0086 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1405 -118.4595 -100.8501 -7.9230 0.5785 -0.7689

JOB |

Energies

Energy Value Units
SCF Done: -766.498911600 Eh

Energy Value Units
HF -766.4989116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2416 1.8583 -0.0086 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1405 -118.4595 -100.8501 -7.9230 0.5785 -0.7689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -766.547859426 Eh

Energy Value Units
HF -766.5478594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1670 1.8583 -0.0021 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3186 -118.2013 -100.5588 -7.8717 0.5519 -0.7669

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