GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496214
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: -535.322467087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3225 -0.8265 -0.5734 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138

JOB |

Energies

Energy Value Units
SCF Done: -535.322467087 Eh
Zero-point correction 0.176724 Eh
Thermal correction to Energy 0.193336 Eh
Thermal correction to Enthalpy 0.194281 Eh
Thermal correction to Gibbs Free Energy 0.134472 Eh
Sum of electronic and zero-point Energies -535.145743 Eh
Sum of electronic and thermal Energies -535.129131 Eh
Sum of electronic and thermal Enthalpies -535.128186 Eh
Sum of electronic and thermal Free Energies -535.187995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3225 -0.8265 -0.5734 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138

JOB |

Energies

Energy Value Units
SCF Done: -535.322467087 Eh

Energy Value Units
HF -535.3224671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3225 -0.8265 -0.5734 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138

JOB |

Energies

Energy Value Units
SCF Done: -535.322467087 Eh

Energy Value Units
HF -535.3224671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3225 -0.8265 -0.5734 2.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6883 -36.3491 -46.3855 -9.4586 -5.7564 -7.2138

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344893365 Eh

Energy Value Units
HF -535.3448934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2042 -0.8055 -0.5140 2.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7490 -36.3152 -45.9158 -8.8934 -5.3636 -6.8302

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