GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495368
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: -382.366845756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 -0.1913 0.9399 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370

JOB |

Energies

Energy Value Units
SCF Done: -382.366845756 Eh
Zero-point correction 0.123788 Eh
Thermal correction to Energy 0.136328 Eh
Thermal correction to Enthalpy 0.137272 Eh
Thermal correction to Gibbs Free Energy 0.085300 Eh
Sum of electronic and zero-point Energies -382.243058 Eh
Sum of electronic and thermal Energies -382.230518 Eh
Sum of electronic and thermal Enthalpies -382.229574 Eh
Sum of electronic and thermal Free Energies -382.281546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 -0.1913 0.9399 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370

JOB |

Energies

Energy Value Units
SCF Done: -382.366845756 Eh

Energy Value Units
HF -382.3668458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 -0.1913 0.9399 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370

JOB |

Energies

Energy Value Units
SCF Done: -382.366845756 Eh

Energy Value Units
HF -382.3668458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1692 -0.1913 0.9399 0.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382564140 Eh

Energy Value Units
HF -382.3825641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 -0.1698 0.8618 0.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7657 -29.0401 -29.9691 -0.7084 4.3131 -1.0783

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