GENERAL INFO

Title: diclocymet_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400256
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: -1687.90114161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0965 2.4214 6.2852 7.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4970 -125.1223 -140.0600 -5.8968 27.7277 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114161 Eh
Zero-point correction 0.303555 Eh
Thermal correction to Energy 0.324476 Eh
Thermal correction to Enthalpy 0.325421 Eh
Thermal correction to Gibbs Free Energy 0.252830 Eh
Sum of electronic and zero-point Energies -1687.597587 Eh
Sum of electronic and thermal Energies -1687.576665 Eh
Sum of electronic and thermal Enthalpies -1687.575721 Eh
Sum of electronic and thermal Free Energies -1687.648312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0965 2.4214 6.2852 7.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4970 -125.1223 -140.0600 -5.8968 27.7277 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114161 Eh

Energy Value Units
HF -1687.9011416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0965 2.4214 6.2852 7.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4970 -125.1223 -140.0600 -5.8968 27.7277 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -1687.90114161 Eh

Energy Value Units
HF -1687.9011416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0965 2.4214 6.2852 7.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4970 -125.1223 -140.0600 -5.8968 27.7277 -1.3191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.96059443 Eh

Energy Value Units
HF -1687.9605944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1113 2.4363 6.2780 7.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2625 -124.8426 -139.8047 -6.0282 27.6244 -1.2448

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