GENERAL INFO

Title: diclocymet_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O
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: -1687.90114160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 2.4235 6.2855 7.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4825 -125.1193 -140.0623 -5.8940 27.7285 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114160 Eh
Zero-point correction 0.303556 Eh
Thermal correction to Energy 0.324477 Eh
Thermal correction to Enthalpy 0.325422 Eh
Thermal correction to Gibbs Free Energy 0.252831 Eh
Sum of electronic and zero-point Energies -1687.597585 Eh
Sum of electronic and thermal Energies -1687.576664 Eh
Sum of electronic and thermal Enthalpies -1687.575720 Eh
Sum of electronic and thermal Free Energies -1687.648311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 2.4235 6.2855 7.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4825 -125.1193 -140.0623 -5.8940 27.7285 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114160 Eh

Energy Value Units
HF -1687.9011416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 2.4235 6.2855 7.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4825 -125.1193 -140.0623 -5.8940 27.7285 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114160 Eh

Energy Value Units
HF -1687.9011416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 2.4235 6.2855 7.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4825 -125.1193 -140.0623 -5.8940 27.7285 -1.3209

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.96059467 Eh

Energy Value Units
HF -1687.9605947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1085 2.4383 6.2783 7.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2480 -124.8397 -139.8070 -6.0254 27.6253 -1.2466

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