GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495380
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: -382.366846498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -0.1231 0.9486 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -382.366846498 Eh
Zero-point correction 0.123797 Eh
Thermal correction to Energy 0.136331 Eh
Thermal correction to Enthalpy 0.137275 Eh
Thermal correction to Gibbs Free Energy 0.085357 Eh
Sum of electronic and zero-point Energies -382.243049 Eh
Sum of electronic and thermal Energies -382.230516 Eh
Sum of electronic and thermal Enthalpies -382.229571 Eh
Sum of electronic and thermal Free Energies -382.281489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -0.1231 0.9486 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -382.366846498 Eh

Energy Value Units
HF -382.3668465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -0.1231 0.9486 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -382.366846498 Eh

Energy Value Units
HF -382.3668465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 -0.1231 0.9486 0.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564682 Eh

Energy Value Units
HF -382.3825647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 -0.1065 0.8700 0.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4062 -29.4641 -29.9346 0.6538 -4.4802 -0.1895

Report data Creative Commons License
This HTML file Creative Commons License