GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495404
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: -382.366847869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.1125 0.9484 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235

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Energies

Energy Value Units
SCF Done: -382.366847869 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 0.085362 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 -382.281486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.1125 0.9484 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -382.366847869 Eh

Energy Value Units
HF -382.3668479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.1125 0.9484 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -382.366847869 Eh

Energy Value Units
HF -382.3668479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.1125 0.9484 0.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382566004 Eh

Energy Value Units
HF -382.382566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 0.0967 0.8698 0.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3595 -29.5194 -29.9303 0.6479 4.4863 0.0325

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