GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495376
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: -382.366845351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 -0.0746 -0.9564 0.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -382.366845351 Eh
Zero-point correction 0.123804 Eh
Thermal correction to Energy 0.136337 Eh
Thermal correction to Enthalpy 0.137281 Eh
Thermal correction to Gibbs Free Energy 0.085360 Eh
Sum of electronic and zero-point Energies -382.243042 Eh
Sum of electronic and thermal Energies -382.230508 Eh
Sum of electronic and thermal Enthalpies -382.229564 Eh
Sum of electronic and thermal Free Energies -382.281485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 -0.0746 -0.9564 0.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -382.366845351 Eh

Energy Value Units
HF -382.3668454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 -0.0746 -0.9564 0.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -382.366845351 Eh

Energy Value Units
HF -382.3668454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 -0.0746 -0.9564 0.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382561960 Eh

Energy Value Units
HF -382.382562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1912 -0.0621 -0.8774 0.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2676 -29.5903 -29.9622 0.5459 4.4917 -0.1801

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