GENERAL INFO

Title: 24-DB_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378192
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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: -1533.43561653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 5.7655 2.2669 6.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8492 -86.0389 -106.7235 -10.2000 -8.2574 -4.6975

JOB |

Energies

Energy Value Units
SCF Done: -1533.43561653 Eh
Zero-point correction 0.185368 Eh
Thermal correction to Energy 0.199840 Eh
Thermal correction to Enthalpy 0.200784 Eh
Thermal correction to Gibbs Free Energy 0.141523 Eh
Sum of electronic and zero-point Energies -1533.250248 Eh
Sum of electronic and thermal Energies -1533.235776 Eh
Sum of electronic and thermal Enthalpies -1533.234832 Eh
Sum of electronic and thermal Free Energies -1533.294093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 5.7655 2.2669 6.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8492 -86.0389 -106.7235 -10.2000 -8.2574 -4.6975

JOB |

Energies

Energy Value Units
SCF Done: -1533.43561653 Eh

Energy Value Units
HF -1533.4356165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 5.7655 2.2669 6.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8492 -86.0389 -106.7235 -10.2000 -8.2574 -4.6975

JOB |

Energies

Energy Value Units
SCF Done: -1533.43561653 Eh

Energy Value Units
HF -1533.4356165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 5.7655 2.2669 6.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8492 -86.0389 -106.7235 -10.2000 -8.2574 -4.6975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.48705425 Eh

Energy Value Units
HF -1533.4870542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 5.7196 2.2887 6.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0171 -86.2586 -106.0018 -10.2106 -8.3826 -4.6826

Report data Creative Commons License
This HTML file Creative Commons License