GENERAL INFO

Title: 24-DB_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378195
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: -1533.43410082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 -2.9239 -3.1095 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9032 -99.2163 -107.3426 5.8855 7.5292 -0.8760

JOB |

Energies

Energy Value Units
SCF Done: -1533.43410082 Eh
Zero-point correction 0.184730 Eh
Thermal correction to Energy 0.198600 Eh
Thermal correction to Enthalpy 0.199544 Eh
Thermal correction to Gibbs Free Energy 0.141319 Eh
Sum of electronic and zero-point Energies -1533.249370 Eh
Sum of electronic and thermal Energies -1533.235501 Eh
Sum of electronic and thermal Enthalpies -1533.234557 Eh
Sum of electronic and thermal Free Energies -1533.292782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 -2.9239 -3.1095 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9032 -99.2163 -107.3426 5.8855 7.5292 -0.8760

JOB |

Energies

Energy Value Units
SCF Done: -1533.43410082 Eh

Energy Value Units
HF -1533.4341008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 -2.9239 -3.1095 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9032 -99.2163 -107.3426 5.8855 7.5292 -0.8760

JOB |

Energies

Energy Value Units
SCF Done: -1533.43410082 Eh

Energy Value Units
HF -1533.4341008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 -2.9239 -3.1095 6.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9032 -99.2163 -107.3426 5.8855 7.5292 -0.8760

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.48567642 Eh

Energy Value Units
HF -1533.4856764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9124 -2.8037 -3.1574 6.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0330 -99.0795 -106.8209 5.8418 7.8536 -0.8086

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