GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495392
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: -382.366845615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 0.1951 0.9462 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207

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Energies

Energy Value Units
SCF Done: -382.366845615 Eh
Zero-point correction 0.123823 Eh
Thermal correction to Energy 0.136335 Eh
Thermal correction to Enthalpy 0.137280 Eh
Thermal correction to Gibbs Free Energy 0.085535 Eh
Sum of electronic and zero-point Energies -382.243023 Eh
Sum of electronic and thermal Energies -382.230510 Eh
Sum of electronic and thermal Enthalpies -382.229566 Eh
Sum of electronic and thermal Free Energies -382.281310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 0.1951 0.9462 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207

JOB |

Energies

Energy Value Units
SCF Done: -382.366845615 Eh

Energy Value Units
HF -382.3668456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 0.1951 0.9462 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207

JOB |

Energies

Energy Value Units
SCF Done: -382.366845615 Eh

Energy Value Units
HF -382.3668456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 0.1951 0.9462 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382571289 Eh

Energy Value Units
HF -382.3825713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.1736 0.8680 0.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9146 -29.0819 -29.8818 0.6853 4.3132 1.1571

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