GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496190
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.319329645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 -0.2687 -1.9054 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085

JOB |

Energies

Energy Value Units
SCF Done: -535.319329645 Eh
Zero-point correction 0.175448 Eh
Thermal correction to Energy 0.192904 Eh
Thermal correction to Enthalpy 0.193848 Eh
Thermal correction to Gibbs Free Energy 0.130243 Eh
Sum of electronic and zero-point Energies -535.143881 Eh
Sum of electronic and thermal Energies -535.126426 Eh
Sum of electronic and thermal Enthalpies -535.125482 Eh
Sum of electronic and thermal Free Energies -535.189086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 -0.2687 -1.9054 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085

JOB |

Energies

Energy Value Units
SCF Done: -535.319329645 Eh

Energy Value Units
HF -535.3193296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 -0.2687 -1.9054 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085

JOB |

Energies

Energy Value Units
SCF Done: -535.319329645 Eh

Energy Value Units
HF -535.3193296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 -0.2687 -1.9054 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.341054783 Eh

Energy Value Units
HF -535.3410548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -0.2664 -1.7860 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4081 -49.0043 -39.7372 -1.8753 -1.8003 5.3865

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