GENERAL INFO

Title: 24-D_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245012
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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: -1454.76895696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -1.8794 -0.2138 2.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0152 -86.5225 -89.6899 8.2972 -1.3475 0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1454.76895696 Eh
Zero-point correction 0.127990 Eh
Thermal correction to Energy 0.140082 Eh
Thermal correction to Enthalpy 0.141026 Eh
Thermal correction to Gibbs Free Energy 0.087361 Eh
Sum of electronic and zero-point Energies -1454.640967 Eh
Sum of electronic and thermal Energies -1454.628875 Eh
Sum of electronic and thermal Enthalpies -1454.627931 Eh
Sum of electronic and thermal Free Energies -1454.681596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -1.8794 -0.2138 2.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0152 -86.5225 -89.6899 8.2972 -1.3475 0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1454.76895696 Eh

Energy Value Units
HF -1454.768957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -1.8794 -0.2138 2.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0152 -86.5225 -89.6899 8.2972 -1.3475 0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1454.76895696 Eh

Energy Value Units
HF -1454.768957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -1.8794 -0.2138 2.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0152 -86.5225 -89.6899 8.2972 -1.3475 0.2053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1454.81628207 Eh

Energy Value Units
HF -1454.8162821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 -1.7157 -0.2156 1.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4476 -86.4644 -89.2677 8.5885 -1.3483 0.1957

Report data Creative Commons License
This HTML file Creative Commons License