GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495460
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10O5
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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: -382.395372211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.5533 1.7977 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405

JOB |

Energies

Energy Value Units
SCF Done: -382.395372211 Eh
Zero-point correction 0.120411 Eh
Thermal correction to Energy 0.133342 Eh
Thermal correction to Enthalpy 0.134286 Eh
Thermal correction to Gibbs Free Energy 0.081309 Eh
Sum of electronic and zero-point Energies -382.274961 Eh
Sum of electronic and thermal Energies -382.262031 Eh
Sum of electronic and thermal Enthalpies -382.261086 Eh
Sum of electronic and thermal Free Energies -382.314063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.5533 1.7977 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0071 -34.9176 -27.4707 -0.7673 6.3171 2.3405

JOB |

Energies

Energy Value Units
SCF Done: -382.395372211 Eh

Energy Value Units
HF -382.3953722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.5533 1.7977 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405

JOB |

Energies

Energy Value Units
SCF Done: -382.395372211 Eh

Energy Value Units
HF -382.3953722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -0.5533 1.7977 1.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.408882956 Eh

Energy Value Units
HF -382.408883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 -0.5271 1.7022 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5965 -34.4670 -27.3468 -0.7321 6.0438 2.2526

Report data Creative Commons License
This HTML file Creative Commons License