GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495378
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: -382.366845008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -0.1193 0.9414 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207

JOB |

Energies

Energy Value Units
SCF Done: -382.366845008 Eh
Zero-point correction 0.123788 Eh
Thermal correction to Energy 0.136325 Eh
Thermal correction to Enthalpy 0.137269 Eh
Thermal correction to Gibbs Free Energy 0.085338 Eh
Sum of electronic and zero-point Energies -382.243057 Eh
Sum of electronic and thermal Energies -382.230520 Eh
Sum of electronic and thermal Enthalpies -382.229576 Eh
Sum of electronic and thermal Free Energies -382.281507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -0.1193 0.9414 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207

JOB |

Energies

Energy Value Units
SCF Done: -382.366845008 Eh

Energy Value Units
HF -382.366845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -0.1193 0.9414 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207

JOB |

Energies

Energy Value Units
SCF Done: -382.366845008 Eh

Energy Value Units
HF -382.366845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -0.1193 0.9414 0.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382558559 Eh

Energy Value Units
HF -382.3825586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1960 -0.1031 0.8633 0.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3372 -29.3764 -30.0135 0.6561 -4.4675 -0.3120

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