GENERAL INFO

Title: /5H2O/5H2O-solo/water CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495418
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: -382.395434393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 0.6783 1.6530 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279

JOB |

Energies

Energy Value Units
SCF Done: -382.395434393 Eh
Zero-point correction 0.120452 Eh
Thermal correction to Energy 0.133399 Eh
Thermal correction to Enthalpy 0.134344 Eh
Thermal correction to Gibbs Free Energy 0.081405 Eh
Sum of electronic and zero-point Energies -382.274983 Eh
Sum of electronic and thermal Energies -382.262035 Eh
Sum of electronic and thermal Enthalpies -382.261091 Eh
Sum of electronic and thermal Free Energies -382.314029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 0.6783 1.6530 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279

JOB |

Energies

Energy Value Units
SCF Done: -382.395434393 Eh

Energy Value Units
HF -382.3954344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 0.6783 1.6530 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279

JOB |

Energies

Energy Value Units
SCF Done: -382.395434393 Eh

Energy Value Units
HF -382.3954344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 0.6783 1.6530 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6121 -37.3658 -27.3318 0.6969 -2.1326 -4.7279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.408968808 Eh

Energy Value Units
HF -382.4089688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1409 0.6452 1.5655 2.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2560 -36.8149 -27.2220 0.6599 -2.0385 -4.5125

Report data Creative Commons License
This HTML file Creative Commons License