GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495384
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: -382.366847751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.1109 0.9487 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -382.366847751 Eh
Zero-point correction 0.123804 Eh
Thermal correction to Energy 0.136334 Eh
Thermal correction to Enthalpy 0.137279 Eh
Thermal correction to Gibbs Free Energy 0.085378 Eh
Sum of electronic and zero-point Energies -382.243044 Eh
Sum of electronic and thermal Energies -382.230513 Eh
Sum of electronic and thermal Enthalpies -382.229569 Eh
Sum of electronic and thermal Free Energies -382.281470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.1109 0.9487 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -382.366847751 Eh

Energy Value Units
HF -382.3668478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.1109 0.9487 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -382.366847751 Eh

Energy Value Units
HF -382.3668478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.1109 0.9487 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382565198 Eh

Energy Value Units
HF -382.3825652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2038 -0.0952 0.8701 0.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3605 -29.5061 -29.9340 0.6472 -4.4853 -0.0492

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