GENERAL INFO

Title: pencycuron_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273640
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: -1381.95491501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3696 2.8405 4.1707 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7283 -168.4506 -140.6522 -3.7985 1.0828 -1.5218

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Energies

Energy Value Units
SCF Done: -1381.95491501 Eh
Zero-point correction 0.364681 Eh
Thermal correction to Energy 0.384428 Eh
Thermal correction to Enthalpy 0.385372 Eh
Thermal correction to Gibbs Free Energy 0.312758 Eh
Sum of electronic and zero-point Energies -1381.590234 Eh
Sum of electronic and thermal Energies -1381.570487 Eh
Sum of electronic and thermal Enthalpies -1381.569543 Eh
Sum of electronic and thermal Free Energies -1381.642157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3696 2.8404 4.1707 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7282 -168.4506 -140.6521 -3.7985 1.0828 -1.5218

JOB |

Energies

Energy Value Units
SCF Done: -1381.95491501 Eh

Energy Value Units
HF -1381.954915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3696 2.8404 4.1707 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7283 -168.4506 -140.6522 -3.7985 1.0828 -1.5218

JOB |

Energies

Energy Value Units
SCF Done: -1381.95491501 Eh

Energy Value Units
HF -1381.954915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3696 2.8405 4.1707 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7283 -168.4506 -140.6522 -3.7986 1.0828 -1.5218

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1382.02079796 Eh

Energy Value Units
HF -1382.020798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4193 2.8054 4.1387 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8497 -168.2737 -140.4042 -3.7520 1.0437 -1.5516

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