GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495388
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: -382.366845098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -0.1841 0.9431 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -382.366845098 Eh
Zero-point correction 0.123784 Eh
Thermal correction to Energy 0.136325 Eh
Thermal correction to Enthalpy 0.137270 Eh
Thermal correction to Gibbs Free Energy 0.085287 Eh
Sum of electronic and zero-point Energies -382.243062 Eh
Sum of electronic and thermal Energies -382.230520 Eh
Sum of electronic and thermal Enthalpies -382.229576 Eh
Sum of electronic and thermal Free Energies -382.281558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -0.1841 0.9431 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0178 -29.2948 -30.0491 -0.7706 4.6159 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -382.366845098 Eh

Energy Value Units
HF -382.3668451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -0.1841 0.9431 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -382.366845098 Eh

Energy Value Units
HF -382.3668451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1747 -0.1841 0.9431 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382563172 Eh

Energy Value Units
HF -382.3825632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1645 -0.1632 0.8648 0.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7555 -29.0844 -29.9520 -0.7194 4.3391 -0.9981

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