GENERAL INFO

Title: lenacil_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403128
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: -766.505016264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8003 1.4813 -0.0321 5.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3023 -117.4440 -101.1157 -7.3354 0.5083 -0.6212

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Energies

Energy Value Units
SCF Done: -766.505016263 Eh
Zero-point correction 0.300432 Eh
Thermal correction to Energy 0.315074 Eh
Thermal correction to Enthalpy 0.316018 Eh
Thermal correction to Gibbs Free Energy 0.258486 Eh
Sum of electronic and zero-point Energies -766.204585 Eh
Sum of electronic and thermal Energies -766.189942 Eh
Sum of electronic and thermal Enthalpies -766.188998 Eh
Sum of electronic and thermal Free Energies -766.246530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8003 1.4813 -0.0321 5.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3023 -117.4440 -101.1157 -7.3354 0.5084 -0.6212

JOB |

Energies

Energy Value Units
SCF Done: -766.505016263 Eh

Energy Value Units
HF -766.5050163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8003 1.4813 -0.0321 5.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3023 -117.4440 -101.1157 -7.3354 0.5084 -0.6212

JOB |

Energies

Energy Value Units
SCF Done: -766.505016263 Eh

Energy Value Units
HF -766.5050163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8003 1.4813 -0.0321 5.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3023 -117.4440 -101.1157 -7.3354 0.5084 -0.6212

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -766.554140243 Eh

Energy Value Units
HF -766.5541402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7256 1.4784 -0.0262 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4924 -117.1725 -100.8314 -7.2696 0.4840 -0.6188

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