GENERAL INFO

Title: 24-DB_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378194
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: -1533.43405177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 -6.0118 0.0221 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813

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Energies

Energy Value Units
SCF Done: -1533.43405177 Eh
Zero-point correction 0.184688 Eh
Thermal correction to Energy 0.198691 Eh
Thermal correction to Enthalpy 0.199635 Eh
Thermal correction to Gibbs Free Energy 0.141065 Eh
Sum of electronic and zero-point Energies -1533.249364 Eh
Sum of electronic and thermal Energies -1533.235361 Eh
Sum of electronic and thermal Enthalpies -1533.234416 Eh
Sum of electronic and thermal Free Energies -1533.292987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 -6.0118 0.0221 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813

JOB |

Energies

Energy Value Units
SCF Done: -1533.43405177 Eh

Energy Value Units
HF -1533.4340518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 -6.0118 0.0221 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813

JOB |

Energies

Energy Value Units
SCF Done: -1533.43405177 Eh

Energy Value Units
HF -1533.4340518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 -6.0118 0.0221 6.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.48567864 Eh

Energy Value Units
HF -1533.4856786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1156 -5.9546 0.0230 6.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7087 -103.7577 -102.0930 15.5476 -0.1357 0.0785

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