GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495364
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

JOB |

Energies

Energy Value Units
SCF Done: -382.366844155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 0.1668 0.9403 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314

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Energies

Energy Value Units
SCF Done: -382.366844155 Eh
Zero-point correction 0.123786 Eh
Thermal correction to Energy 0.136325 Eh
Thermal correction to Enthalpy 0.137269 Eh
Thermal correction to Gibbs Free Energy 0.085321 Eh
Sum of electronic and zero-point Energies -382.243058 Eh
Sum of electronic and thermal Energies -382.230520 Eh
Sum of electronic and thermal Enthalpies -382.229575 Eh
Sum of electronic and thermal Free Energies -382.281524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 0.1668 0.9403 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314

JOB |

Energies

Energy Value Units
SCF Done: -382.366844155 Eh

Energy Value Units
HF -382.3668442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 0.1668 0.9403 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314

JOB |

Energies

Energy Value Units
SCF Done: -382.366844155 Eh

Energy Value Units
HF -382.3668442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 0.1668 0.9403 0.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8450 -29.3759 -30.0948 0.7593 4.6611 0.8314

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382560429 Eh

Energy Value Units
HF -382.3825604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 0.1470 0.8621 0.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5926 -29.1595 -29.9963 0.7089 4.3825 0.7914

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