GENERAL INFO

Title: pencycuron_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273643
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1381.95517684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4716 2.6126 4.2756 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3227 -167.1871 -140.4620 5.7607 -1.7854 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1381.95517684 Eh
Zero-point correction 0.364821 Eh
Thermal correction to Energy 0.384526 Eh
Thermal correction to Enthalpy 0.385470 Eh
Thermal correction to Gibbs Free Energy 0.313800 Eh
Sum of electronic and zero-point Energies -1381.590356 Eh
Sum of electronic and thermal Energies -1381.570651 Eh
Sum of electronic and thermal Enthalpies -1381.569707 Eh
Sum of electronic and thermal Free Energies -1381.641377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4716 2.6126 4.2756 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3227 -167.1871 -140.4620 5.7607 -1.7854 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1381.95517684 Eh

Energy Value Units
HF -1381.9551768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4716 2.6126 4.2756 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3227 -167.1871 -140.4620 5.7607 -1.7855 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1381.95517684 Eh

Energy Value Units
HF -1381.9551768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4716 2.6126 4.2756 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3227 -167.1871 -140.4620 5.7607 -1.7855 -0.4617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.02104984 Eh

Energy Value Units
HF -1382.0210498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5176 2.5677 4.2446 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4351 -167.0299 -140.2134 5.6899 -1.7121 -0.5238

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