GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495386
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: -382.366847849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.1165 0.9437 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -382.366847849 Eh
Zero-point correction 0.123802 Eh
Thermal correction to Energy 0.136335 Eh
Thermal correction to Enthalpy 0.137280 Eh
Thermal correction to Gibbs Free Energy 0.085365 Eh
Sum of electronic and zero-point Energies -382.243046 Eh
Sum of electronic and thermal Energies -382.230512 Eh
Sum of electronic and thermal Enthalpies -382.229568 Eh
Sum of electronic and thermal Free Energies -382.281482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.1165 0.9437 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -382.366847849 Eh

Energy Value Units
HF -382.3668478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.1165 0.9437 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -382.366847849 Eh

Energy Value Units
HF -382.3668478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.1165 0.9437 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382565853 Eh

Energy Value Units
HF -382.3825659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 -0.1003 0.8655 0.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3469 -29.5120 -29.9422 0.6544 -4.4784 -0.0266

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