GENERAL INFO

Title: pencycuron_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397280
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: -1381.96616398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 0.1522 3.7012 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0171 -151.1368 -141.2166 16.8608 0.0992 -1.3139

JOB |

Energies

Energy Value Units
SCF Done: -1381.96616398 Eh
Zero-point correction 0.364932 Eh
Thermal correction to Energy 0.385506 Eh
Thermal correction to Enthalpy 0.386450 Eh
Thermal correction to Gibbs Free Energy 0.311700 Eh
Sum of electronic and zero-point Energies -1381.601232 Eh
Sum of electronic and thermal Energies -1381.580658 Eh
Sum of electronic and thermal Enthalpies -1381.579714 Eh
Sum of electronic and thermal Free Energies -1381.654464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 0.1522 3.7012 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0171 -151.1368 -141.2166 16.8608 0.0992 -1.3139

JOB |

Energies

Energy Value Units
SCF Done: -1381.96616398 Eh

Energy Value Units
HF -1381.966164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 0.1522 3.7012 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0171 -151.1368 -141.2166 16.8608 0.0992 -1.3139

JOB |

Energies

Energy Value Units
SCF Done: -1381.96616398 Eh

Energy Value Units
HF -1381.966164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 0.1522 3.7012 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0171 -151.1368 -141.2166 16.8608 0.0992 -1.3139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.03229742 Eh

Energy Value Units
HF -1382.0322974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8059 0.0961 3.6495 5.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0299 -151.1019 -140.9577 16.7110 0.1201 -1.3177

Report data Creative Commons License
This HTML file Creative Commons License