GENERAL INFO

Title: diclocymet_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400267
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

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 -0.2978 -0.9199 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3326 -129.1913 -139.3756 9.3586 4.9073 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431370 Eh
Zero-point correction 0.304272 Eh
Thermal correction to Energy 0.325095 Eh
Thermal correction to Enthalpy 0.326039 Eh
Thermal correction to Gibbs Free Energy 0.253585 Eh
Sum of electronic and zero-point Energies -1687.580041 Eh
Sum of electronic and thermal Energies -1687.559219 Eh
Sum of electronic and thermal Enthalpies -1687.558275 Eh
Sum of electronic and thermal Free Energies -1687.630729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 -0.2978 -0.9199 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3326 -129.1913 -139.3756 9.3586 4.9073 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431370 Eh

Energy Value Units
HF -1687.8843137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 -0.2978 -0.9199 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3326 -129.1913 -139.3756 9.3586 4.9073 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431370 Eh

Energy Value Units
HF -1687.8843137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 -0.2978 -0.9199 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3326 -129.1913 -139.3756 9.3587 4.9073 -3.5859

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.94479134 Eh

Energy Value Units
HF -1687.9447913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2643 -0.2997 -0.9313 1.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7502 -128.9034 -139.0786 9.4609 5.0842 -3.5098

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