GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496164
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: -535.323174889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 1.8087 -1.6985 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284

JOB |

Energies

Energy Value Units
SCF Done: -535.323174890 Eh
Zero-point correction 0.176802 Eh
Thermal correction to Energy 0.193528 Eh
Thermal correction to Enthalpy 0.194472 Eh
Thermal correction to Gibbs Free Energy 0.134844 Eh
Sum of electronic and zero-point Energies -535.146373 Eh
Sum of electronic and thermal Energies -535.129647 Eh
Sum of electronic and thermal Enthalpies -535.128703 Eh
Sum of electronic and thermal Free Energies -535.188331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 1.8087 -1.6985 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284

JOB |

Energies

Energy Value Units
SCF Done: -535.323174889 Eh

Energy Value Units
HF -535.3231749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 1.8087 -1.6985 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284

JOB |

Energies

Energy Value Units
SCF Done: -535.323174889 Eh

Energy Value Units
HF -535.3231749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 1.8087 -1.6985 2.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0212 -48.9359 -36.4019 -1.4451 0.2966 1.9284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344997018 Eh

Energy Value Units
HF -535.344997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1528 1.6598 -1.5538 2.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3626 -48.3583 -36.4738 -1.2599 0.2449 1.9068

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