GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495362
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: -382.366846947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -0.1219 0.9479 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -382.366846947 Eh
Zero-point correction 0.123798 Eh
Thermal correction to Energy 0.136332 Eh
Thermal correction to Enthalpy 0.137276 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
-0.2161 -0.1219 0.9479 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -382.366846947 Eh

Energy Value Units
HF -382.3668469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -0.1219 0.9479 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -382.366846947 Eh

Energy Value Units
HF -382.3668469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -0.1219 0.9479 0.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564982 Eh

Energy Value Units
HF -382.382565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -0.1054 0.8693 0.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3866 -29.4710 -29.9417 0.6538 -4.4797 -0.1441

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