GENERAL INFO

Title: /8H2O/8h2O-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495682
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: -611.815204647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -611.815204647 Eh
Zero-point correction 0.204519 Eh
Thermal correction to Energy 0.222259 Eh
Thermal correction to Enthalpy 0.223203 Eh
Thermal correction to Gibbs Free Energy 0.161987 Eh
Sum of electronic and zero-point Energies -611.610686 Eh
Sum of electronic and thermal Energies -611.592946 Eh
Sum of electronic and thermal Enthalpies -611.592001 Eh
Sum of electronic and thermal Free Energies -611.653218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -611.815204647 Eh

Energy Value Units
HF -611.8152046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -611.815204647 Eh

Energy Value Units
HF -611.8152046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2014 -49.2029 -54.2009 0.0001 0.0010 0.0003

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -611.839492500 Eh

Energy Value Units
HF -611.8394925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7641 -48.7655 -53.6172 0.0000 0.0009 0.0002

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