GENERAL INFO

Title: diclocymet_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400266
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: -1687.88431371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2548 -0.2983 -0.9195 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3397 -129.1913 -139.3731 9.3610 4.9064 -3.5846

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431371 Eh
Zero-point correction 0.304272 Eh
Thermal correction to Energy 0.325096 Eh
Thermal correction to Enthalpy 0.326040 Eh
Thermal correction to Gibbs Free Energy 0.253574 Eh
Sum of electronic and zero-point Energies -1687.580042 Eh
Sum of electronic and thermal Energies -1687.559218 Eh
Sum of electronic and thermal Enthalpies -1687.558274 Eh
Sum of electronic and thermal Free Energies -1687.630740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2548 -0.2983 -0.9195 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3397 -129.1913 -139.3731 9.3610 4.9064 -3.5846

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431371 Eh

Energy Value Units
HF -1687.8843137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2548 -0.2983 -0.9195 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3397 -129.1913 -139.3731 9.3610 4.9064 -3.5846

JOB |

Energies

Energy Value Units
SCF Done: -1687.88431371 Eh

Energy Value Units
HF -1687.8843137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2548 -0.2983 -0.9195 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3397 -129.1913 -139.3731 9.3610 4.9064 -3.5846

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.94479199 Eh

Energy Value Units
HF -1687.944792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 -0.3001 -0.9309 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7573 -128.9033 -139.0762 9.4632 5.0834 -3.5085

Report data Creative Commons License
This HTML file Creative Commons License