GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496230
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: -535.323315521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7578 0.3652 1.0390 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665

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Energies

Energy Value Units
SCF Done: -535.323315521 Eh
Zero-point correction 0.175993 Eh
Thermal correction to Energy 0.192890 Eh
Thermal correction to Enthalpy 0.193834 Eh
Thermal correction to Gibbs Free Energy 0.132760 Eh
Sum of electronic and zero-point Energies -535.147322 Eh
Sum of electronic and thermal Energies -535.130426 Eh
Sum of electronic and thermal Enthalpies -535.129482 Eh
Sum of electronic and thermal Free Energies -535.190555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7578 0.3652 1.0390 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665

JOB |

Energies

Energy Value Units
SCF Done: -535.323315521 Eh

Energy Value Units
HF -535.3233155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7578 0.3652 1.0390 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665

JOB |

Energies

Energy Value Units
SCF Done: -535.323315521 Eh

Energy Value Units
HF -535.3233155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7578 0.3652 1.0390 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345154729 Eh

Energy Value Units
HF -535.3451547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5525 0.3502 0.9423 3.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6721 -40.0848 -45.5369 -3.2207 -0.5591 7.1040

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