GENERAL INFO

Title: /8H2O/8h2O-solo/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495688
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: -611.809934677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0008 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991

JOB |

Energies

Energy Value Units
SCF Done: -611.809934677 Eh
Zero-point correction 0.203960 Eh
Thermal correction to Energy 0.221999 Eh
Thermal correction to Enthalpy 0.222943 Eh
Thermal correction to Gibbs Free Energy 0.160833 Eh
Sum of electronic and zero-point Energies -611.605975 Eh
Sum of electronic and thermal Energies -611.587935 Eh
Sum of electronic and thermal Enthalpies -611.586991 Eh
Sum of electronic and thermal Free Energies -611.649101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0008 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991

JOB |

Energies

Energy Value Units
SCF Done: -611.809934677 Eh

Energy Value Units
HF -611.8099347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0008 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991

JOB |

Energies

Energy Value Units
SCF Done: -611.809934677 Eh

Energy Value Units
HF -611.8099347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0008 0.0009 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -611.834605786 Eh

Energy Value Units
HF -611.8346058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0781 -49.9589 -71.7097 3.2332 -4.3217 1.3950

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