GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496262
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: -535.323230798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.8015 1.8792 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447

JOB |

Energies

Energy Value Units
SCF Done: -535.323230798 Eh
Zero-point correction 0.176859 Eh
Thermal correction to Energy 0.193426 Eh
Thermal correction to Enthalpy 0.194370 Eh
Thermal correction to Gibbs Free Energy 0.134736 Eh
Sum of electronic and zero-point Energies -535.146372 Eh
Sum of electronic and thermal Energies -535.129805 Eh
Sum of electronic and thermal Enthalpies -535.128861 Eh
Sum of electronic and thermal Free Energies -535.188495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.8015 1.8792 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447

JOB |

Energies

Energy Value Units
SCF Done: -535.323230798 Eh

Energy Value Units
HF -535.3232308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.8015 1.8792 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447

JOB |

Energies

Energy Value Units
SCF Done: -535.323230798 Eh

Energy Value Units
HF -535.3232308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.8015 1.8792 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0573 -38.2173 -50.0425 -10.3503 -1.5629 -6.4447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345186951 Eh

Energy Value Units
HF -535.345187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8014 -1.7159 1.7567 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6964 -38.0268 -49.4277 -9.6634 -1.4705 -6.0717

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