GENERAL INFO

Title: pencycuron_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397279
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClN2O
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: -1381.96379178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 6.1634 -2.1615 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1732 -143.8685 -143.6485 -8.1938 -14.2449 4.2713

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Energies

Energy Value Units
SCF Done: -1381.96379178 Eh
Zero-point correction 0.365238 Eh
Thermal correction to Energy 0.385919 Eh
Thermal correction to Enthalpy 0.386863 Eh
Thermal correction to Gibbs Free Energy 0.311711 Eh
Sum of electronic and zero-point Energies -1381.598554 Eh
Sum of electronic and thermal Energies -1381.577873 Eh
Sum of electronic and thermal Enthalpies -1381.576929 Eh
Sum of electronic and thermal Free Energies -1381.652081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 6.1634 -2.1615 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1731 -143.8685 -143.6485 -8.1938 -14.2449 4.2713

JOB |

Energies

Energy Value Units
SCF Done: -1381.96379178 Eh

Energy Value Units
HF -1381.9637918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 6.1634 -2.1615 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1732 -143.8685 -143.6485 -8.1938 -14.2449 4.2713

JOB |

Energies

Energy Value Units
SCF Done: -1381.96379178 Eh

Energy Value Units
HF -1381.9637918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 6.1634 -2.1615 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1732 -143.8685 -143.6485 -8.1938 -14.2449 4.2713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.02995564 Eh

Energy Value Units
HF -1382.0299556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2604 6.1208 -2.0971 6.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4816 -143.5601 -143.4810 -7.8973 -14.0888 4.1725

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