GENERAL INFO

Title: pencycuron_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397277
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: -1381.96480023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 7.5034 -1.2582 7.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0941 -138.7673 -148.3987 2.4572 12.2594 7.3965

JOB |

Energies

Energy Value Units
SCF Done: -1381.96480023 Eh
Zero-point correction 0.364976 Eh
Thermal correction to Energy 0.385644 Eh
Thermal correction to Enthalpy 0.386588 Eh
Thermal correction to Gibbs Free Energy 0.311809 Eh
Sum of electronic and zero-point Energies -1381.599825 Eh
Sum of electronic and thermal Energies -1381.579157 Eh
Sum of electronic and thermal Enthalpies -1381.578212 Eh
Sum of electronic and thermal Free Energies -1381.652991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 7.5034 -1.2582 7.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0941 -138.7673 -148.3987 2.4572 12.2594 7.3965

JOB |

Energies

Energy Value Units
SCF Done: -1381.96480023 Eh

Energy Value Units
HF -1381.9648002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 7.5034 -1.2582 7.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0941 -138.7673 -148.3987 2.4572 12.2594 7.3965

JOB |

Energies

Energy Value Units
SCF Done: -1381.96480023 Eh

Energy Value Units
HF -1381.9648002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7792 7.5034 -1.2582 7.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0941 -138.7673 -148.3987 2.4572 12.2594 7.3965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.03110040 Eh

Energy Value Units
HF -1382.0311004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 7.4542 -1.2164 7.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5846 -138.7116 -147.9749 2.3512 12.0379 7.1653

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