GENERAL INFO

Title: pencycuron_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273641
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: -1381.95464462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 8.1904 -1.4780 8.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6430 -139.1071 -147.8232 2.0994 12.2273 9.0003

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Energies

Energy Value Units
SCF Done: -1381.95464462 Eh
Zero-point correction 0.364883 Eh
Thermal correction to Energy 0.385575 Eh
Thermal correction to Enthalpy 0.386520 Eh
Thermal correction to Gibbs Free Energy 0.311430 Eh
Sum of electronic and zero-point Energies -1381.589762 Eh
Sum of electronic and thermal Energies -1381.569069 Eh
Sum of electronic and thermal Enthalpies -1381.568125 Eh
Sum of electronic and thermal Free Energies -1381.643215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 8.1904 -1.4780 8.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6430 -139.1071 -147.8232 2.0994 12.2273 9.0003

JOB |

Energies

Energy Value Units
SCF Done: -1381.95464462 Eh

Energy Value Units
HF -1381.9546446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 8.1904 -1.4780 8.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6430 -139.1071 -147.8232 2.0994 12.2273 9.0003

JOB |

Energies

Energy Value Units
SCF Done: -1381.95464462 Eh

Energy Value Units
HF -1381.9546446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0285 8.1904 -1.4780 8.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6430 -139.1071 -147.8232 2.0994 12.2273 9.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.02066090 Eh

Energy Value Units
HF -1382.0206609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9935 8.1531 -1.4480 8.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1361 -139.0572 -147.4329 2.0094 12.0684 8.7676

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