GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496166
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: -535.320013590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5066 -5.6176 0.8575 7.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965

JOB |

Energies

Energy Value Units
SCF Done: -535.320013590 Eh
Zero-point correction 0.176341 Eh
Thermal correction to Energy 0.193156 Eh
Thermal correction to Enthalpy 0.194100 Eh
Thermal correction to Gibbs Free Energy 0.133952 Eh
Sum of electronic and zero-point Energies -535.143673 Eh
Sum of electronic and thermal Energies -535.126858 Eh
Sum of electronic and thermal Enthalpies -535.125914 Eh
Sum of electronic and thermal Free Energies -535.186061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5066 -5.6176 0.8575 7.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965

JOB |

Energies

Energy Value Units
SCF Done: -535.320013590 Eh

Energy Value Units
HF -535.3200136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5066 -5.6176 0.8575 7.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965

JOB |

Energies

Energy Value Units
SCF Done: -535.320013590 Eh

Energy Value Units
HF -535.3200136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5066 -5.6176 0.8575 7.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5110 -46.2358 -39.3805 1.5562 -4.2797 3.2965

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.342099176 Eh

Energy Value Units
HF -535.3420992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2459 -5.2655 0.7979 6.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8171 -45.7997 -39.2363 1.6227 -3.9553 3.1864

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