GENERAL INFO

Title: pencycuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397278
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: -1381.96603383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 1.9329 3.5873 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146

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Energies

Energy Value Units
SCF Done: -1381.96603383 Eh
Zero-point correction 0.364782 Eh
Thermal correction to Energy 0.384513 Eh
Thermal correction to Enthalpy 0.385457 Eh
Thermal correction to Gibbs Free Energy 0.312734 Eh
Sum of electronic and zero-point Energies -1381.601252 Eh
Sum of electronic and thermal Energies -1381.581521 Eh
Sum of electronic and thermal Enthalpies -1381.580577 Eh
Sum of electronic and thermal Free Energies -1381.653300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 1.9329 3.5873 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5543 -164.7773 -141.0158 9.1242 0.0258 -1.4146

JOB |

Energies

Energy Value Units
SCF Done: -1381.96603383 Eh

Energy Value Units
HF -1381.9660338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 1.9329 3.5873 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146

JOB |

Energies

Energy Value Units
SCF Done: -1381.96603383 Eh

Energy Value Units
HF -1381.9660338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 1.9329 3.5873 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.03215254 Eh

Energy Value Units
HF -1382.0321525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6011 1.8950 3.5407 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6745 -164.5805 -140.7657 9.0262 0.0179 -1.4249

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