GENERAL INFO

Title: 24-DB_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244997
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: -1533.43502835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 -1.1964 -1.1153 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4699 -105.0527 -95.5960 6.2187 0.8088 2.6706

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Energies

Energy Value Units
SCF Done: -1533.43502835 Eh
Zero-point correction 0.185087 Eh
Thermal correction to Energy 0.199644 Eh
Thermal correction to Enthalpy 0.200588 Eh
Thermal correction to Gibbs Free Energy 0.140486 Eh
Sum of electronic and zero-point Energies -1533.249941 Eh
Sum of electronic and thermal Energies -1533.235384 Eh
Sum of electronic and thermal Enthalpies -1533.234440 Eh
Sum of electronic and thermal Free Energies -1533.294543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 -1.1964 -1.1153 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4699 -105.0527 -95.5960 6.2187 0.8088 2.6706

JOB |

Energies

Energy Value Units
SCF Done: -1533.43502835 Eh

Energy Value Units
HF -1533.4350284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 -1.1964 -1.1153 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4699 -105.0527 -95.5960 6.2187 0.8088 2.6706

JOB |

Energies

Energy Value Units
SCF Done: -1533.43502835 Eh

Energy Value Units
HF -1533.4350284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 -1.1964 -1.1153 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4699 -105.0527 -95.5960 6.2187 0.8088 2.6706

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1533.48643469 Eh

Energy Value Units
HF -1533.4864347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 -1.0439 -1.1342 3.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6712 -104.8874 -95.2163 6.4989 0.8714 2.6654

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