GENERAL INFO

Title: /5H2O/5H2O-solo/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495398
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: -382.366846238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -0.1231 0.9491 0.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111

JOB |

Energies

Energy Value Units
SCF Done: -382.366846238 Eh
Zero-point correction 0.123796 Eh
Thermal correction to Energy 0.136330 Eh
Thermal correction to Enthalpy 0.137274 Eh
Thermal correction to Gibbs Free Energy 0.085358 Eh
Sum of electronic and zero-point Energies -382.243050 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 -382.281488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -0.1231 0.9491 0.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111

JOB |

Energies

Energy Value Units
SCF Done: -382.366846238 Eh

Energy Value Units
HF -382.3668462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -0.1231 0.9491 0.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111

JOB |

Energies

Energy Value Units
SCF Done: -382.366846238 Eh

Energy Value Units
HF -382.3668462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2136 -0.1231 0.9491 0.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6462 -29.6975 -30.0312 0.7059 -4.7651 -0.2111

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -382.382564420 Eh

Energy Value Units
HF -382.3825644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -0.1065 0.8705 0.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4065 -29.4612 -29.9348 0.6585 -4.4822 -0.2090

Report data Creative Commons License
This HTML file Creative Commons License