GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495382
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: -382.366846307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -0.1254 0.9474 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -382.366846307 Eh
Zero-point correction 0.123797 Eh
Thermal correction to Energy 0.136330 Eh
Thermal correction to Enthalpy 0.137275 Eh
Thermal correction to Gibbs Free Energy 0.085359 Eh
Sum of electronic and zero-point Energies -382.243049 Eh
Sum of electronic and thermal Energies -382.230516 Eh
Sum of electronic and thermal Enthalpies -382.229572 Eh
Sum of electronic and thermal Free Energies -382.281487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -0.1254 0.9474 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -382.366846307 Eh

Energy Value Units
HF -382.3668463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -0.1254 0.9474 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -382.366846307 Eh

Energy Value Units
HF -382.3668463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -0.1254 0.9474 0.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6509 -29.6960 -30.0305 0.7080 -4.7605 -0.2072

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564464 Eh

Energy Value Units
HF -382.3825645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1997 -0.1087 0.8688 0.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4112 -29.4595 -29.9341 0.6605 -4.4780 -0.2051

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