GENERAL INFO

Title: /8H2O/8h2O-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495684
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16O8
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: -611.815147548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -0.0006 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -611.815147548 Eh
Zero-point correction 0.204548 Eh
Thermal correction to Energy 0.222265 Eh
Thermal correction to Enthalpy 0.223209 Eh
Thermal correction to Gibbs Free Energy 0.161941 Eh
Sum of electronic and zero-point Energies -611.610600 Eh
Sum of electronic and thermal Energies -611.592883 Eh
Sum of electronic and thermal Enthalpies -611.591938 Eh
Sum of electronic and thermal Free Energies -611.653206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -0.0006 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -611.815147548 Eh

Energy Value Units
HF -611.8151475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -0.0006 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -611.815147548 Eh

Energy Value Units
HF -611.8151475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 -0.0006 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3360 -51.5854 -51.5895 -0.0006 0.0009 -0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.839431545 Eh

Energy Value Units
HF -611.8394315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0005 -0.0006 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9086 -51.0733 -51.0772 -0.0005 0.0008 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License