GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495390
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: -382.366847108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.1226 0.9470 0.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231

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Energies

Energy Value Units
SCF Done: -382.366847108 Eh
Zero-point correction 0.123799 Eh
Thermal correction to Energy 0.136332 Eh
Thermal correction to Enthalpy 0.137277 Eh
Thermal correction to Gibbs Free Energy 0.085359 Eh
Sum of electronic and zero-point Energies -382.243048 Eh
Sum of electronic and thermal Energies -382.230515 Eh
Sum of electronic and thermal Enthalpies -382.229571 Eh
Sum of electronic and thermal Free Energies -382.281488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.1226 0.9470 0.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231

JOB |

Energies

Energy Value Units
SCF Done: -382.366847108 Eh

Energy Value Units
HF -382.3668471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.1226 0.9470 0.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231

JOB |

Energies

Energy Value Units
SCF Done: -382.366847108 Eh

Energy Value Units
HF -382.3668471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 0.1226 0.9470 0.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -382.382564756 Eh

Energy Value Units
HF -382.3825648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2023 0.1060 0.8685 0.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3754 -29.4696 -29.9489 0.6545 4.4776 0.1260

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