GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495370
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: -382.366844587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 0.1750 0.9455 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -382.366844587 Eh
Zero-point correction 0.123789 Eh
Thermal correction to Energy 0.136326 Eh
Thermal correction to Enthalpy 0.137270 Eh
Thermal correction to Gibbs Free Energy 0.085350 Eh
Sum of electronic and zero-point Energies -382.243055 Eh
Sum of electronic and thermal Energies -382.230519 Eh
Sum of electronic and thermal Enthalpies -382.229575 Eh
Sum of electronic and thermal Free Energies -382.281495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 0.1750 0.9455 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -382.366844587 Eh

Energy Value Units
HF -382.3668446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 0.1750 0.9455 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -382.366844587 Eh

Energy Value Units
HF -382.3668446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1813 0.1750 0.9455 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382563029 Eh

Energy Value Units
HF -382.382563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1704 0.1548 0.8670 0.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7320 -29.1763 -29.9113 -0.7148 -4.3752 0.8770

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