GENERAL INFO

Title: DDT_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452574
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H9Cl5
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: -2840.19819960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.2692 -1.6480 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854

JOB |

Energies

Energy Value Units
SCF Done: -2840.19819960 Eh
Zero-point correction 0.189798 Eh
Thermal correction to Energy 0.207298 Eh
Thermal correction to Enthalpy 0.208242 Eh
Thermal correction to Gibbs Free Energy 0.141652 Eh
Sum of electronic and zero-point Energies -2840.008402 Eh
Sum of electronic and thermal Energies -2839.990902 Eh
Sum of electronic and thermal Enthalpies -2839.989958 Eh
Sum of electronic and thermal Free Energies -2840.056547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.2692 -1.6480 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854

JOB |

Energies

Energy Value Units
SCF Done: -2840.19819960 Eh

Energy Value Units
HF -2840.1981996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.2692 -1.6479 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854

JOB |

Energies

Energy Value Units
SCF Done: -2840.19819960 Eh

Energy Value Units
HF -2840.1981996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.2692 -1.6479 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5037 -161.9844 -129.7424 -0.7690 2.5097 -3.2854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2840.25857632 Eh

Energy Value Units
HF -2840.2585763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -0.1325 -1.5959 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2558 -160.9594 -129.6239 -0.7868 2.4233 -3.0729

Report data Creative Commons License
This HTML file Creative Commons License