GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495402
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: -382.366846515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.1194 0.9476 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -382.366846515 Eh
Zero-point correction 0.123800 Eh
Thermal correction to Energy 0.136331 Eh
Thermal correction to Enthalpy 0.137275 Eh
Thermal correction to Gibbs Free Energy 0.085386 Eh
Sum of electronic and zero-point Energies -382.243046 Eh
Sum of electronic and thermal Energies -382.230516 Eh
Sum of electronic and thermal Enthalpies -382.229572 Eh
Sum of electronic and thermal Free Energies -382.281460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.1194 0.9476 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -382.366846515 Eh

Energy Value Units
HF -382.3668465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.1194 0.9476 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842

JOB |

Energies

Energy Value Units
SCF Done: -382.366846515 Eh

Energy Value Units
HF -382.3668465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.1194 0.9476 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382563715 Eh

Energy Value Units
HF -382.3825637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 0.1032 0.8691 0.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3954 -29.4628 -29.9383 0.6594 4.4829 0.1836

Report data Creative Commons License
This HTML file Creative Commons License