GENERAL INFO

Title: 24-DB_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245000
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: -1533.43489055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -3.5159 1.9449 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5442 -92.4164 -106.0946 4.1266 12.4301 -0.0633

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Energies

Energy Value Units
SCF Done: -1533.43489055 Eh
Zero-point correction 0.184870 Eh
Thermal correction to Energy 0.199604 Eh
Thermal correction to Enthalpy 0.200548 Eh
Thermal correction to Gibbs Free Energy 0.139781 Eh
Sum of electronic and zero-point Energies -1533.250020 Eh
Sum of electronic and thermal Energies -1533.235287 Eh
Sum of electronic and thermal Enthalpies -1533.234343 Eh
Sum of electronic and thermal Free Energies -1533.295109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -3.5159 1.9449 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5442 -92.4164 -106.0946 4.1266 12.4301 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -1533.43489055 Eh

Energy Value Units
HF -1533.4348906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -3.5159 1.9449 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5442 -92.4164 -106.0946 4.1266 12.4301 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -1533.43489055 Eh

Energy Value Units
HF -1533.4348906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -3.5159 1.9449 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5442 -92.4164 -106.0946 4.1266 12.4301 -0.0633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.48639853 Eh

Energy Value Units
HF -1533.4863985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -3.4311 1.9537 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1844 -92.4724 -105.4489 4.1712 12.5546 0.0032

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