GENERAL INFO

Title: pencycuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397281
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

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Energies

Energy Value Units
SCF Done: -1381.96621611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7966 1.1746 3.5944 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0863 -159.6371 -141.0431 14.3809 -0.0439 -1.0610

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Energies

Energy Value Units
SCF Done: -1381.96621611 Eh
Zero-point correction 0.364898 Eh
Thermal correction to Energy 0.385512 Eh
Thermal correction to Enthalpy 0.386456 Eh
Thermal correction to Gibbs Free Energy 0.311441 Eh
Sum of electronic and zero-point Energies -1381.601318 Eh
Sum of electronic and thermal Energies -1381.580704 Eh
Sum of electronic and thermal Enthalpies -1381.579760 Eh
Sum of electronic and thermal Free Energies -1381.654775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7967 1.1746 3.5944 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0864 -159.6371 -141.0431 14.3809 -0.0439 -1.0610

JOB |

Energies

Energy Value Units
SCF Done: -1381.96621611 Eh

Energy Value Units
HF -1381.9662161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7966 1.1746 3.5944 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0863 -159.6371 -141.0431 14.3809 -0.0439 -1.0610

JOB |

Energies

Energy Value Units
SCF Done: -1381.96621611 Eh

Energy Value Units
HF -1381.9662161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7966 1.1746 3.5944 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0864 -159.6371 -141.0431 14.3809 -0.0439 -1.0610

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1382.03232101 Eh

Energy Value Units
HF -1382.032321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8298 1.1255 3.5455 5.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1505 -159.5171 -140.7891 14.2317 -0.0300 -1.0755

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